data_16751 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR diffusion and relaxation study of drug-protein interaction ; _BMRB_accession_number 16751 _BMRB_flat_file_name bmr16751.str _Entry_type new _Submission_date 2010-03-03 _Accession_date 2010-03-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luo Ren-Sheng . . 2 Liu Mai-Li . . 3 Mao Xi-An . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count 'binding constants' 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-24 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR diffusion and relaxation study of drug-protein interaction' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10474906 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luo Ren-Sheng . . 2 Liu Mai-Li . . 3 Mao Xi-An . . stop_ _Journal_abbreviation 'Spectrochimica acta' _Journal_volume 55 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1897 _Page_last 1901 _Year 1999 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HSA salicylate complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HSA $HSA salicylate $SAL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HSA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HSA _Molecular_mass . _Mol_thiol_state 'not reported' _Details 'human serum albumin' ############################## # Polymer residue sequence # ############################## _Residue_count 585 _Mol_residue_sequence ; DAHKSEVAHRFKDLGEENFK ALVLIAFAQYLQQCPFEDHV KLVNEVTEFAKTCVADESAE NCDKSLHTLFGDKLCTVATL RETYGEMADCCAKQEPERNE CFLQHKDDNPNLPRLVRPEV DVMCTAFHDNEETFLKKYLY EIARRHPYFYAPELLFFAKR YKAAFTECCQAADKAACLLP KLDELRDEGKASSAKQRLKC ASLQKFGERAFKAWAVARLS QRFPKAEFAEVSKLVTDLTK VHTECCHGDLLECADDRADL AKYICENQDSISSKLKECCE KPLLEKSHCIAEVENDEMPA DLPSLAADFVESKDVCKNYA EAKDVFLGMFLYEYARRHPD YSVVLLLRLAKTYETTLEKC CAAADPHECYAKVFDEFKPL VEEPQNLIKQNCELFEQLGE YKFQNALLVRYTKKVPQVST PTLVEVSRNLGKVGSKCCKH PEAKRMPCAEDYLSVVLNQL CVLHEKTPVSDRVTKCCTES LVNRRPCFSALEVDETYVPK EFNAETFTFHADICTLSEKE EQIKKQTALVELVKHKPKAT KEQLKAVMDDFAAFVEKCCK ADDKETCFAEEGKKLVAASQ AALGL ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ALA 3 HIS 4 LYS 5 SER 6 GLU 7 VAL 8 ALA 9 HIS 10 ARG 11 PHE 12 LYS 13 ASP 14 LEU 15 GLY 16 GLU 17 GLU 18 ASN 19 PHE 20 LYS 21 ALA 22 LEU 23 VAL 24 LEU 25 ILE 26 ALA 27 PHE 28 ALA 29 GLN 30 TYR 31 LEU 32 GLN 33 GLN 34 CYS 35 PRO 36 PHE 37 GLU 38 ASP 39 HIS 40 VAL 41 LYS 42 LEU 43 VAL 44 ASN 45 GLU 46 VAL 47 THR 48 GLU 49 PHE 50 ALA 51 LYS 52 THR 53 CYS 54 VAL 55 ALA 56 ASP 57 GLU 58 SER 59 ALA 60 GLU 61 ASN 62 CYS 63 ASP 64 LYS 65 SER 66 LEU 67 HIS 68 THR 69 LEU 70 PHE 71 GLY 72 ASP 73 LYS 74 LEU 75 CYS 76 THR 77 VAL 78 ALA 79 THR 80 LEU 81 ARG 82 GLU 83 THR 84 TYR 85 GLY 86 GLU 87 MET 88 ALA 89 ASP 90 CYS 91 CYS 92 ALA 93 LYS 94 GLN 95 GLU 96 PRO 97 GLU 98 ARG 99 ASN 100 GLU 101 CYS 102 PHE 103 LEU 104 GLN 105 HIS 106 LYS 107 ASP 108 ASP 109 ASN 110 PRO 111 ASN 112 LEU 113 PRO 114 ARG 115 LEU 116 VAL 117 ARG 118 PRO 119 GLU 120 VAL 121 ASP 122 VAL 123 MET 124 CYS 125 THR 126 ALA 127 PHE 128 HIS 129 ASP 130 ASN 131 GLU 132 GLU 133 THR 134 PHE 135 LEU 136 LYS 137 LYS 138 TYR 139 LEU 140 TYR 141 GLU 142 ILE 143 ALA 144 ARG 145 ARG 146 HIS 147 PRO 148 TYR 149 PHE 150 TYR 151 ALA 152 PRO 153 GLU 154 LEU 155 LEU 156 PHE 157 PHE 158 ALA 159 LYS 160 ARG 161 TYR 162 LYS 163 ALA 164 ALA 165 PHE 166 THR 167 GLU 168 CYS 169 CYS 170 GLN 171 ALA 172 ALA 173 ASP 174 LYS 175 ALA 176 ALA 177 CYS 178 LEU 179 LEU 180 PRO 181 LYS 182 LEU 183 ASP 184 GLU 185 LEU 186 ARG 187 ASP 188 GLU 189 GLY 190 LYS 191 ALA 192 SER 193 SER 194 ALA 195 LYS 196 GLN 197 ARG 198 LEU 199 LYS 200 CYS 201 ALA 202 SER 203 LEU 204 GLN 205 LYS 206 PHE 207 GLY 208 GLU 209 ARG 210 ALA 211 PHE 212 LYS 213 ALA 214 TRP 215 ALA 216 VAL 217 ALA 218 ARG 219 LEU 220 SER 221 GLN 222 ARG 223 PHE 224 PRO 225 LYS 226 ALA 227 GLU 228 PHE 229 ALA 230 GLU 231 VAL 232 SER 233 LYS 234 LEU 235 VAL 236 THR 237 ASP 238 LEU 239 THR 240 LYS 241 VAL 242 HIS 243 THR 244 GLU 245 CYS 246 CYS 247 HIS 248 GLY 249 ASP 250 LEU 251 LEU 252 GLU 253 CYS 254 ALA 255 ASP 256 ASP 257 ARG 258 ALA 259 ASP 260 LEU 261 ALA 262 LYS 263 TYR 264 ILE 265 CYS 266 GLU 267 ASN 268 GLN 269 ASP 270 SER 271 ILE 272 SER 273 SER 274 LYS 275 LEU 276 LYS 277 GLU 278 CYS 279 CYS 280 GLU 281 LYS 282 PRO 283 LEU 284 LEU 285 GLU 286 LYS 287 SER 288 HIS 289 CYS 290 ILE 291 ALA 292 GLU 293 VAL 294 GLU 295 ASN 296 ASP 297 GLU 298 MET 299 PRO 300 ALA 301 ASP 302 LEU 303 PRO 304 SER 305 LEU 306 ALA 307 ALA 308 ASP 309 PHE 310 VAL 311 GLU 312 SER 313 LYS 314 ASP 315 VAL 316 CYS 317 LYS 318 ASN 319 TYR 320 ALA 321 GLU 322 ALA 323 LYS 324 ASP 325 VAL 326 PHE 327 LEU 328 GLY 329 MET 330 PHE 331 LEU 332 TYR 333 GLU 334 TYR 335 ALA 336 ARG 337 ARG 338 HIS 339 PRO 340 ASP 341 TYR 342 SER 343 VAL 344 VAL 345 LEU 346 LEU 347 LEU 348 ARG 349 LEU 350 ALA 351 LYS 352 THR 353 TYR 354 GLU 355 THR 356 THR 357 LEU 358 GLU 359 LYS 360 CYS 361 CYS 362 ALA 363 ALA 364 ALA 365 ASP 366 PRO 367 HIS 368 GLU 369 CYS 370 TYR 371 ALA 372 LYS 373 VAL 374 PHE 375 ASP 376 GLU 377 PHE 378 LYS 379 PRO 380 LEU 381 VAL 382 GLU 383 GLU 384 PRO 385 GLN 386 ASN 387 LEU 388 ILE 389 LYS 390 GLN 391 ASN 392 CYS 393 GLU 394 LEU 395 PHE 396 GLU 397 GLN 398 LEU 399 GLY 400 GLU 401 TYR 402 LYS 403 PHE 404 GLN 405 ASN 406 ALA 407 LEU 408 LEU 409 VAL 410 ARG 411 TYR 412 THR 413 LYS 414 LYS 415 VAL 416 PRO 417 GLN 418 VAL 419 SER 420 THR 421 PRO 422 THR 423 LEU 424 VAL 425 GLU 426 VAL 427 SER 428 ARG 429 ASN 430 LEU 431 GLY 432 LYS 433 VAL 434 GLY 435 SER 436 LYS 437 CYS 438 CYS 439 LYS 440 HIS 441 PRO 442 GLU 443 ALA 444 LYS 445 ARG 446 MET 447 PRO 448 CYS 449 ALA 450 GLU 451 ASP 452 TYR 453 LEU 454 SER 455 VAL 456 VAL 457 LEU 458 ASN 459 GLN 460 LEU 461 CYS 462 VAL 463 LEU 464 HIS 465 GLU 466 LYS 467 THR 468 PRO 469 VAL 470 SER 471 ASP 472 ARG 473 VAL 474 THR 475 LYS 476 CYS 477 CYS 478 THR 479 GLU 480 SER 481 LEU 482 VAL 483 ASN 484 ARG 485 ARG 486 PRO 487 CYS 488 PHE 489 SER 490 ALA 491 LEU 492 GLU 493 VAL 494 ASP 495 GLU 496 THR 497 TYR 498 VAL 499 PRO 500 LYS 501 GLU 502 PHE 503 ASN 504 ALA 505 GLU 506 THR 507 PHE 508 THR 509 PHE 510 HIS 511 ALA 512 ASP 513 ILE 514 CYS 515 THR 516 LEU 517 SER 518 GLU 519 LYS 520 GLU 521 GLU 522 GLN 523 ILE 524 LYS 525 LYS 526 GLN 527 THR 528 ALA 529 LEU 530 VAL 531 GLU 532 LEU 533 VAL 534 LYS 535 HIS 536 LYS 537 PRO 538 LYS 539 ALA 540 THR 541 LYS 542 GLU 543 GLN 544 LEU 545 LYS 546 ALA 547 VAL 548 MET 549 ASP 550 ASP 551 PHE 552 ALA 553 ALA 554 PHE 555 VAL 556 GLU 557 LYS 558 CYS 559 CYS 560 LYS 561 ALA 562 ASP 563 ASP 564 LYS 565 GLU 566 THR 567 CYS 568 PHE 569 ALA 570 GLU 571 GLU 572 GLY 573 LYS 574 LYS 575 LEU 576 VAL 577 ALA 578 ALA 579 SER 580 GLN 581 ALA 582 ALA 583 LEU 584 GLY 585 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17178 HSA 100.00 609 99.83 99.83 0.00e+00 BMRB 17180 HSA 100.00 609 99.83 99.83 0.00e+00 PDB 1AO6 "Crystal Structure Of Human Serum Albumin" 100.00 585 99.83 99.83 0.00e+00 PDB 1BJ5 "Human Serum Albumin Complexed With Myristic Acid" 100.00 585 99.83 99.83 0.00e+00 PDB 1BKE "Human Serum Albumin In A Complex With Myristic Acid And Tri- Iodobenzoic Acid" 99.32 581 99.83 99.83 0.00e+00 PDB 1BM0 "Crystal Structure Of Human Serum Albumin" 100.00 585 99.83 99.83 0.00e+00 PDB 1E78 "Crystal Structure Of Human Serum Albumin" 100.00 585 99.83 99.83 0.00e+00 PDB 1E7A "Crystal Structure Of Human Serum Albumin Complexed With The General Anesthetic Propofol" 100.00 585 99.83 99.83 0.00e+00 PDB 1E7B "Crystal Structure Of Human Serum Albumin Complexed With The General Anesthetic Halothane" 100.00 585 99.83 99.83 0.00e+00 PDB 1E7C "Human Serum Albumin Complexed With Myristic Acid And The General Anesthetic Halothane" 100.00 585 99.83 99.83 0.00e+00 PDB 1E7E "Human Serum Albumin Complexed With Decanoic Acid (Capric Acid)" 100.00 585 99.83 99.83 0.00e+00 PDB 1E7F "Human Serum Albumin Complexed With Dodecanoic Acid (Lauric Acid)" 100.00 585 99.83 99.83 0.00e+00 PDB 1E7G "Human Serum Albumin Complexed With Tetradecanoic Acid (myristic Acid)" 100.00 585 99.83 99.83 0.00e+00 PDB 1E7H "Human Serum Albumin Complexed With Hexadecanoic Acid (Palmitic Acid)" 100.00 585 99.83 99.83 0.00e+00 PDB 1E7I "Human Serum Albumin Complexed With Octadecanoic Acid (Stearic Acid)" 100.00 585 99.83 99.83 0.00e+00 PDB 1GNI "Human Serum Albumin Complexed With Cis-9-Octadecenoic Acid (Oleic Acid)" 100.00 585 99.83 99.83 0.00e+00 PDB 1GNJ "Human Serum Albumin Complexed With Cis-5,8,11,14- Eicosatetraenoic Acid (Arachidonic Acid)" 100.00 585 99.83 99.83 0.00e+00 PDB 1H9Z "Human Serum Albumin Complexed With Myristic Acid And The R-(+) Enantiomer Of Warfarin" 100.00 585 99.83 99.83 0.00e+00 PDB 1HA2 "Human Serum Albumin Complexed With Myristic Acid And The S- (-) Enantiomer Of Warfarin" 100.00 585 99.83 99.83 0.00e+00 PDB 1HK1 "Human Serum Albumin Complexed With Thyroxine (3,3',5,5'- Tetraiodo-L-Thyronine)" 100.00 585 99.83 99.83 0.00e+00 PDB 1HK2 "Human Serum Albumin Mutant R218h Complexed With Thyroxine (3,3',5,5'-Tetraiodo-L-Thyronine)" 100.00 585 99.66 99.66 0.00e+00 PDB 1HK3 "Human Serum Albumin Mutant R218p Complexed With Thyroxine (3,3',5,5'-Tetraiodo-L-Thyronine)" 100.00 585 99.66 99.66 0.00e+00 PDB 1HK4 "Human Serum Albumin Complexed With Thyroxine (3,3',5,5'- Tetraiodo-L-Thyronine) And Myristic Acid (Tetradecanoic Acid)" 100.00 585 99.83 99.83 0.00e+00 PDB 1HK5 "Human Serum Albumin Mutant R218h Complexed With Thyroxine (3,3',5,5'-Tetraiodo-L-Thyronine) And Myristic Acid (Tetradecanoic Ac" 100.00 585 99.66 99.66 0.00e+00 PDB 1N5U "X-Ray Study Of Human Serum Albumin Complexed With Heme" 100.00 585 99.83 99.83 0.00e+00 PDB 1O9X "Human Serum Albumin Complexed With Tetradecanoic Acid (Myristic Acid) And Hemin" 100.00 585 99.83 99.83 0.00e+00 PDB 1TF0 "Crystal Structure Of The Ga Module Complexed With Human Serum Albumin" 97.78 572 99.83 99.83 0.00e+00 PDB 1UOR "X-Ray Study Of Recombinant Human Serum Albumin. Phases Determined By Molecular Replacement Method, Using Low Resolution Structu" 100.00 585 99.83 99.83 0.00e+00 PDB 2BX8 "Human Serum Albumin Complexed With Azapropazone" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXA "Human Serum Albumin Complexed With 3-Carboxy-4-Methyl-5- Propyl-2-Furanpropanoic Acid (Cmpf)" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXB "Human Serum Albumin Complexed With Oxyphenbutazone" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXC "Human Serum Albumin Complexed With Phenylbutazone" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXD "Human Serum Albumin Complexed With Warfarin" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXE "Human Serum Albumin Complexed With Diflunisal" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXF "Human Serum Albumin Complexed With Diazepam" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXG "Human Serum Albumin Complexed With Ibuprofen" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXH "Human Serum Albumin Complexed With Indoxyl Sulfate" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXI "Human Serum Albumin Complexed With Myristate And Azapropazone" 100.00 585 100.00 100.00 0.00e+00 PDB 2BXK "Human Serum Albumin Complexed With Myristate, Azapropazone And Indomethacin" 100.00 585 100.00 100.00 0.00e+00 PDB 2BXL "Human Serum Albumin Complexed With Myristate And 3,5- Diiodosalicylic Acid" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXM "Human Serum Albumin Complexed With Myristate And Indomethacin" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXN "Human Serum Albumin Complexed With Myristate And Iodipamide" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXO "Human Serum Albumin Complexed With Myristate And Oxyphenbutazone" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXP "Human Serum Albumin Complexed With Myristate And Phenylbutazone" 100.00 585 99.83 99.83 0.00e+00 PDB 2BXQ "Human Serum Albumin Complexed With Myristate, Phenylbutazone And Indomethacin" 100.00 585 100.00 100.00 0.00e+00 PDB 2ESG "Solution Structure Of The Complex Between Immunoglobulin Iga1 And Human Serum Albumin" 100.00 585 99.83 99.83 0.00e+00 PDB 2I2Z "Human Serum Albumin Complexed With Myristate And Aspirin" 100.00 585 99.66 99.66 0.00e+00 PDB 2I30 "Human Serum Albumin Complexed With Myristate And Salicylic Acid" 100.00 585 99.83 99.83 0.00e+00 PDB 2VDB "Structure Of Human Serum Albumin With S-Naproxen And The Ga Module" 98.97 579 99.83 99.83 0.00e+00 PDB 2VUE "Human Serum Albumin Complexed With 4z,15e-Bilirubin-Ix- Alpha" 100.00 585 99.83 99.83 0.00e+00 PDB 2VUF "Human Serum Albumin Complexed With Fusidic Acid" 100.00 585 99.83 99.83 0.00e+00 PDB 2XSI "Human Serum Albumin Complexed With Dansyl-L-Glutamate And Myristic Acid" 100.00 585 100.00 100.00 0.00e+00 PDB 2XVQ "Human Serum Albumin Complexed With Dansyl-L-Sarcosine" 100.00 585 99.83 99.83 0.00e+00 PDB 2XVU "Human Serum Albumin Complexed With Dansyl-L-Asparagine" 100.00 585 99.83 99.83 0.00e+00 PDB 2XVV "Human Serum Albumin Complexed With Dansyl-L-Asparagine And Myristic Acid" 100.00 585 100.00 100.00 0.00e+00 PDB 2XVW "Human Serum Albumin Complexed With Dansyl-L-Arginine And Myristic Acid" 100.00 585 100.00 100.00 0.00e+00 PDB 2XW0 "Human Serum Albumin Complexed With Dansyl-L-Phenylalanine" 100.00 585 99.83 99.83 0.00e+00 PDB 2XW1 "Human Serum Albumin Complexed With Dansyl-L-Norvaline" 100.00 585 99.83 99.83 0.00e+00 PDB 2YDF "Human Serum Albumin Complexed With Iophenoxic Acid" 100.00 585 99.83 99.83 0.00e+00 PDB 3A73 "Crystal Structure Analysis Of Human Serum Albumin Complexed With Delta 12-prostaglandin J2" 100.00 585 99.83 99.83 0.00e+00 PDB 3B9L "Human Serum Albumin Complexed With Myristate And Azt" 100.00 585 99.83 99.83 0.00e+00 PDB 3B9M "Human Serum Albumin Complexed With Myristate, 3'-Azido-3'- Deoxythymidine (Azt) And Salicylic Acid" 100.00 585 99.83 99.83 0.00e+00 PDB 3CX9 "Crystal Structure Of Human Serum Albumin Complexed With Myristic Acid And Lysophosphatidylethanolamine" 99.49 582 99.83 99.83 0.00e+00 PDB 3JQZ "Crystal Structure Of Human Serum Albumin Complexed With Lidocaine" 100.00 585 99.83 99.83 0.00e+00 PDB 3JRY "Human Serum Albumin With Bound Sulfate" 100.00 585 99.83 99.83 0.00e+00 PDB 3LU6 "Human Serum Albumin In Complex With Compound 1" 100.00 585 99.83 99.83 0.00e+00 PDB 3LU7 "Human Serum Albumin In Complex With Compound 2" 100.00 585 99.83 99.83 0.00e+00 PDB 3LU8 "Human Serum Albumin In Complex With Compound 3" 100.00 585 99.83 99.83 0.00e+00 PDB 3SQJ "Recombinant Human Serum Albumin From Transgenic Plant" 99.49 582 99.83 99.83 0.00e+00 PDB 3TDL "Structure Of Human Serum Albumin In Complex With Dauda" 100.00 585 99.83 99.83 0.00e+00 PDB 3UIV "Human Serum Albumin-Myristate-Amantadine Hydrochloride Complex" 100.00 585 99.83 99.83 0.00e+00 PDB 4BKE "Recombinant Human Serum Albumin With Palmitic Acid. Synthetic Cationic Antimicrobial Peptides Bind With Their Hydrophobic Parts" 100.00 609 99.83 99.83 0.00e+00 PDB 4E99 "Human Serum Albumin Complex With Perfluorooctane Sulfonate Potassium" 100.00 585 99.83 99.83 0.00e+00 PDB 4EMX "Crystal Structure Analysis Of Human Serum Albumin In Complex With Chloride Anions At Cryogenic Temperature" 100.00 585 99.83 99.83 0.00e+00 PDB 4G03 "High-resolution Crystal Structural Variance Analysis Between Recombinant And Wild-type Human Serum Albumin" 100.00 585 99.83 99.83 0.00e+00 PDB 4G04 "High-resolution Crystal Structural Variance Analysis Between Recombinant And Wild-type Human Serum Albumin" 100.00 585 99.83 99.83 0.00e+00 PDB 4HGK "Shark Ignar Variable Domain" 100.00 585 99.83 99.83 0.00e+00 PDB 4HGM "Shark Ignar Variable Domain" 100.00 585 99.83 99.83 0.00e+00 PDB 4IW1 "Hsa-fructose Complex" 100.00 585 99.83 99.83 0.00e+00 PDB 4IW2 "Hsa-glucose Complex" 100.00 585 99.83 99.83 0.00e+00 PDB 4K2C "Hsa Ligand Free" 100.00 585 99.83 99.83 0.00e+00 PDB 4K71 "Crystal Structure Of A High Affinity Human Serum Albumin Variant Bound To The Neonatal Fc Receptor" 100.00 585 99.15 99.32 0.00e+00 PDB 4L8U "X-ray Study Of Human Serum Albumin Complexed With 9 Amino Camptothecin" 100.00 585 99.83 99.83 0.00e+00 PDB 4L9K "X-ray Study Of Human Serum Albumin Complexed With Camptothecin" 100.00 585 99.83 99.83 0.00e+00 PDB 4L9Q "X-ray Study Of Human Serum Albumin Complexed With Teniposide" 100.00 585 99.83 99.83 0.00e+00 PDB 4LA0 "X-ray Study Of Human Serum Albumin Complexed With Bicalutamide" 100.00 585 99.83 99.83 0.00e+00 PDB 4LB2 "X-ray Study Of Human Serum Albumin Complexed With Idarubicin" 100.00 585 99.83 99.83 0.00e+00 PDB 4LB9 "X-ray Study Of Human Serum Albumin Complexed With Etoposide" 100.00 585 99.83 99.83 0.00e+00 PDB 4N0F "Human Fcrn Complexed With Human Serum Albumin" 100.00 585 99.83 99.83 0.00e+00 PDB 4N0U "Ternary Complex Between Neonatal Fc Receptor, Serum Albumin And Fc" 99.66 583 99.83 99.83 0.00e+00 PDB 4S1Y "X-ray Structure Of Human Serum Albumin Complexed With Cisplatin" 100.00 585 99.83 99.83 0.00e+00 DBJ BAF85444 "unnamed protein product [Homo sapiens]" 100.00 608 99.49 99.49 0.00e+00 DBJ BAG37325 "unnamed protein product [Homo sapiens]" 100.00 609 99.49 99.49 0.00e+00 DBJ BAG60658 "unnamed protein product [Homo sapiens]" 99.49 618 99.48 99.48 0.00e+00 EMBL CAA23753 "unnamed protein product [Homo sapiens]" 100.00 609 99.49 99.66 0.00e+00 EMBL CAA23754 "serum albumin [Homo sapiens]" 100.00 609 99.66 99.83 0.00e+00 EMBL CAH18185 "hypothetical protein [Homo sapiens]" 100.00 609 98.97 99.49 0.00e+00 EMBL CAI29688 "hypothetical protein [Pongo abelii]" 100.00 609 99.83 99.83 0.00e+00 GB AAA98797 "albumin [Homo sapiens]" 100.00 609 99.83 99.83 0.00e+00 GB AAA98798 "alloalbumin Venezia [Homo sapiens]" 97.61 604 99.82 99.82 0.00e+00 GB AAF01333 "serum albumin precursor [Homo sapiens]" 100.00 609 99.49 99.49 0.00e+00 GB AAF69594 "PRO0903 [Homo sapiens]" 100.00 609 99.83 99.83 0.00e+00 GB AAH34023 "Albumin [Homo sapiens]" 100.00 609 99.83 99.83 0.00e+00 REF NP_000468 "serum albumin preproprotein [Homo sapiens]" 100.00 609 99.83 99.83 0.00e+00 REF NP_001127106 "serum albumin precursor [Pongo abelii]" 100.00 609 98.29 98.97 0.00e+00 REF XP_003265777 "PREDICTED: serum albumin isoform X1 [Nomascus leucogenys]" 100.00 609 97.09 98.63 0.00e+00 REF XP_003832390 "PREDICTED: serum albumin [Pan paniscus]" 100.00 609 98.63 99.49 0.00e+00 REF XP_004038851 "PREDICTED: serum albumin [Gorilla gorilla gorilla]" 100.00 609 98.80 99.15 0.00e+00 SP P02768 "RecName: Full=Serum albumin; Flags: Precursor" 100.00 609 99.83 99.83 0.00e+00 SP Q5NVH5 "RecName: Full=Serum albumin; Flags: Precursor" 100.00 609 98.29 98.97 0.00e+00 stop_ save_ ############# # Ligands # ############# save_SAL _Saveframe_category ligand _Mol_type non-polymer _Name_common "SAL (2-HYDROXYBENZOIC ACID)" _BMRB_code . _PDB_code SAL _Molecular_mass 138.121 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:07:21 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1' C1' C . 0 . ? O1' O1' O . 0 . ? O2' O2' O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O2 O2 O . 0 . ? HO2' HO2' H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? HO2 HO2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1' O1' ? ? SING C1' O2' ? ? SING C1' C1 ? ? SING O2' HO2' ? ? SING C1 C2 ? ? DOUB C1 C6 ? ? DOUB C2 C3 ? ? SING C2 O2 ? ? SING C3 C4 ? ? SING C3 H3 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING O2 HO2 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HSA Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HSA 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSA 1 mM 'natural abundance' $SAL 0.0105 mM 'natural abundance' NaH2PO4 0.2 M 'natural abundance' DMF 0.2 M 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSA 1 mM 'natural abundance' $SAL 0.0118 mM 'natural abundance' NaH2PO4 0.2 M 'natural abundance' DMF 0.2 M 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSA 1 mM 'natural abundance' $SAL 0.0133 mM 'natural abundance' NaH2PO4 0.2 M 'natural abundance' Na2HPO4 0.2 M 'natural abundance' DMF 0.2 M 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSA 1 mM 'natural abundance' $SAL 0.0146 mM 'natural abundance' NaH2PO4 0.2 M 'natural abundance' DMF 0.2 M 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSA 1 mM 'natural abundance' $SAL 0.0163 mM 'natural abundance' Na2HPO4 0.2 M 'natural abundance' DMF 0.2 M 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HSA 1 mM 'natural abundance' $SAL 0.0222 mM 'natural abundance' NaH2PO4 0.2 M 'natural abundance' DMF 0.2 M 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software _Saveframe_category software _Name not_given _Version . loop_ _Vendor _Address _Electronic_address 'not given' . . stop_ loop_ _Task 'not given' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ARX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NMR_diffusion_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR diffusion' _Sample_label $sample_1 save_ save_NMR_relaxation_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR relaxation' _Sample_label $sample_1 save_ save_NMR_diffusion_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR diffusion' _Sample_label $sample_2 save_ save_NMR_relaxation_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR relaxation' _Sample_label $sample_2 save_ save_NMR_diffusion_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR diffusion' _Sample_label $sample_3 save_ save_NMR_relaxation_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR relaxation' _Sample_label $sample_3 save_ save_NMR_diffusion_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR diffusion' _Sample_label $sample_4 save_ save_NMR_relaxation_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR relaxation' _Sample_label $sample_4 save_ save_NMR_diffusion_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR diffusion' _Sample_label $sample_5 save_ save_NMR_relaxation_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR relaxation' _Sample_label $sample_5 save_ save_NMR_diffusion_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR diffusion' _Sample_label $sample_6 save_ save_NMR_relaxation_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'NMR relaxation' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.4 . pH pressure 1 . atm stop_ save_