data_17054 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Determination of the modified 'affinity index' of small ligands and macromolecular receptors from NMR spin-lattice relaxation data ; _BMRB_accession_number 17054 _BMRB_flat_file_name bmr17054.str _Entry_type new _Submission_date 2010-07-13 _Accession_date 2010-07-13 _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 Martini Silvia . . 2 Bonechi Claudia . . 3 Corbini Gianfranco . . 4 Rossi Claudio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-08 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title "Determination of the modified 'affinity index' of small ligands and macromolecular receptors from NMR spin-lattice relaxation data" _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martini Silvia . . 2 Bonechi Claudia . . 3 Corbini Gianfranco . . 4 Rossi Claudio . . stop_ _Journal_abbreviation 'CHEM PHYS LETT' _Journal_volume 447 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 147 _Page_last 153 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BSA/SXX complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BSA $BSA SXX $SXX 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_BSA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BSA _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 607 _Mol_residue_sequence ; MKWVTFISLLLLFSSAYSRG VFRRDTHKSEIAHRFKDLGE EHFKGLVLIAFSQYLQQCPF DEHVKLVNELTEFAKTCVAD ESHAGCEKSLHTLFGDELCK VASLRETYGDMADCCEKQEP ERNECFLSHKDDSPDLPKLK PDPNTLCDEFKADEKKFWGK YLYEIARRHPYFYAPELLYY ANKYNGVFQECCQAEDKGAC LLPKIETMREKVLTSSARQR LRCASIQKFGERALKAWSVA RLSQKFPKAEFVEVTKLVTD LTKVHKECCHGDLLECADDR ADLAKYICDNQDTISSKLKE CCDKPLLEKSHCIAEVEKDA IPENLPPLTADFAEDKDVCK NYQEAKDAFLGSFLYEYSRR HPEYAVSVLLRLAKEYEATL EECCAKDDPHACYSTVFDKL KHLVDEPQNLIKQNCDQFEK LGEYGFQNALIVRYTRKVPQ VSTPTLVEVSRSLGKVGTRC CTKPESERMPCTEDYLSLIL NRLCVLHEKTPVSEKVTKCC TESLVNRRPCFSALTPDETY VPKAFDEKLFTFHADICTLP DTEKQIKKQTALVELLKHKP KATEEQLKTVMENFVAFVDK CCAADDKEACFAVEGPKLVV STQTALA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 TRP 4 VAL 5 THR 6 PHE 7 ILE 8 SER 9 LEU 10 LEU 11 LEU 12 LEU 13 PHE 14 SER 15 SER 16 ALA 17 TYR 18 SER 19 ARG 20 GLY 21 VAL 22 PHE 23 ARG 24 ARG 25 ASP 26 THR 27 HIS 28 LYS 29 SER 30 GLU 31 ILE 32 ALA 33 HIS 34 ARG 35 PHE 36 LYS 37 ASP 38 LEU 39 GLY 40 GLU 41 GLU 42 HIS 43 PHE 44 LYS 45 GLY 46 LEU 47 VAL 48 LEU 49 ILE 50 ALA 51 PHE 52 SER 53 GLN 54 TYR 55 LEU 56 GLN 57 GLN 58 CYS 59 PRO 60 PHE 61 ASP 62 GLU 63 HIS 64 VAL 65 LYS 66 LEU 67 VAL 68 ASN 69 GLU 70 LEU 71 THR 72 GLU 73 PHE 74 ALA 75 LYS 76 THR 77 CYS 78 VAL 79 ALA 80 ASP 81 GLU 82 SER 83 HIS 84 ALA 85 GLY 86 CYS 87 GLU 88 LYS 89 SER 90 LEU 91 HIS 92 THR 93 LEU 94 PHE 95 GLY 96 ASP 97 GLU 98 LEU 99 CYS 100 LYS 101 VAL 102 ALA 103 SER 104 LEU 105 ARG 106 GLU 107 THR 108 TYR 109 GLY 110 ASP 111 MET 112 ALA 113 ASP 114 CYS 115 CYS 116 GLU 117 LYS 118 GLN 119 GLU 120 PRO 121 GLU 122 ARG 123 ASN 124 GLU 125 CYS 126 PHE 127 LEU 128 SER 129 HIS 130 LYS 131 ASP 132 ASP 133 SER 134 PRO 135 ASP 136 LEU 137 PRO 138 LYS 139 LEU 140 LYS 141 PRO 142 ASP 143 PRO 144 ASN 145 THR 146 LEU 147 CYS 148 ASP 149 GLU 150 PHE 151 LYS 152 ALA 153 ASP 154 GLU 155 LYS 156 LYS 157 PHE 158 TRP 159 GLY 160 LYS 161 TYR 162 LEU 163 TYR 164 GLU 165 ILE 166 ALA 167 ARG 168 ARG 169 HIS 170 PRO 171 TYR 172 PHE 173 TYR 174 ALA 175 PRO 176 GLU 177 LEU 178 LEU 179 TYR 180 TYR 181 ALA 182 ASN 183 LYS 184 TYR 185 ASN 186 GLY 187 VAL 188 PHE 189 GLN 190 GLU 191 CYS 192 CYS 193 GLN 194 ALA 195 GLU 196 ASP 197 LYS 198 GLY 199 ALA 200 CYS 201 LEU 202 LEU 203 PRO 204 LYS 205 ILE 206 GLU 207 THR 208 MET 209 ARG 210 GLU 211 LYS 212 VAL 213 LEU 214 THR 215 SER 216 SER 217 ALA 218 ARG 219 GLN 220 ARG 221 LEU 222 ARG 223 CYS 224 ALA 225 SER 226 ILE 227 GLN 228 LYS 229 PHE 230 GLY 231 GLU 232 ARG 233 ALA 234 LEU 235 LYS 236 ALA 237 TRP 238 SER 239 VAL 240 ALA 241 ARG 242 LEU 243 SER 244 GLN 245 LYS 246 PHE 247 PRO 248 LYS 249 ALA 250 GLU 251 PHE 252 VAL 253 GLU 254 VAL 255 THR 256 LYS 257 LEU 258 VAL 259 THR 260 ASP 261 LEU 262 THR 263 LYS 264 VAL 265 HIS 266 LYS 267 GLU 268 CYS 269 CYS 270 HIS 271 GLY 272 ASP 273 LEU 274 LEU 275 GLU 276 CYS 277 ALA 278 ASP 279 ASP 280 ARG 281 ALA 282 ASP 283 LEU 284 ALA 285 LYS 286 TYR 287 ILE 288 CYS 289 ASP 290 ASN 291 GLN 292 ASP 293 THR 294 ILE 295 SER 296 SER 297 LYS 298 LEU 299 LYS 300 GLU 301 CYS 302 CYS 303 ASP 304 LYS 305 PRO 306 LEU 307 LEU 308 GLU 309 LYS 310 SER 311 HIS 312 CYS 313 ILE 314 ALA 315 GLU 316 VAL 317 GLU 318 LYS 319 ASP 320 ALA 321 ILE 322 PRO 323 GLU 324 ASN 325 LEU 326 PRO 327 PRO 328 LEU 329 THR 330 ALA 331 ASP 332 PHE 333 ALA 334 GLU 335 ASP 336 LYS 337 ASP 338 VAL 339 CYS 340 LYS 341 ASN 342 TYR 343 GLN 344 GLU 345 ALA 346 LYS 347 ASP 348 ALA 349 PHE 350 LEU 351 GLY 352 SER 353 PHE 354 LEU 355 TYR 356 GLU 357 TYR 358 SER 359 ARG 360 ARG 361 HIS 362 PRO 363 GLU 364 TYR 365 ALA 366 VAL 367 SER 368 VAL 369 LEU 370 LEU 371 ARG 372 LEU 373 ALA 374 LYS 375 GLU 376 TYR 377 GLU 378 ALA 379 THR 380 LEU 381 GLU 382 GLU 383 CYS 384 CYS 385 ALA 386 LYS 387 ASP 388 ASP 389 PRO 390 HIS 391 ALA 392 CYS 393 TYR 394 SER 395 THR 396 VAL 397 PHE 398 ASP 399 LYS 400 LEU 401 LYS 402 HIS 403 LEU 404 VAL 405 ASP 406 GLU 407 PRO 408 GLN 409 ASN 410 LEU 411 ILE 412 LYS 413 GLN 414 ASN 415 CYS 416 ASP 417 GLN 418 PHE 419 GLU 420 LYS 421 LEU 422 GLY 423 GLU 424 TYR 425 GLY 426 PHE 427 GLN 428 ASN 429 ALA 430 LEU 431 ILE 432 VAL 433 ARG 434 TYR 435 THR 436 ARG 437 LYS 438 VAL 439 PRO 440 GLN 441 VAL 442 SER 443 THR 444 PRO 445 THR 446 LEU 447 VAL 448 GLU 449 VAL 450 SER 451 ARG 452 SER 453 LEU 454 GLY 455 LYS 456 VAL 457 GLY 458 THR 459 ARG 460 CYS 461 CYS 462 THR 463 LYS 464 PRO 465 GLU 466 SER 467 GLU 468 ARG 469 MET 470 PRO 471 CYS 472 THR 473 GLU 474 ASP 475 TYR 476 LEU 477 SER 478 LEU 479 ILE 480 LEU 481 ASN 482 ARG 483 LEU 484 CYS 485 VAL 486 LEU 487 HIS 488 GLU 489 LYS 490 THR 491 PRO 492 VAL 493 SER 494 GLU 495 LYS 496 VAL 497 THR 498 LYS 499 CYS 500 CYS 501 THR 502 GLU 503 SER 504 LEU 505 VAL 506 ASN 507 ARG 508 ARG 509 PRO 510 CYS 511 PHE 512 SER 513 ALA 514 LEU 515 THR 516 PRO 517 ASP 518 GLU 519 THR 520 TYR 521 VAL 522 PRO 523 LYS 524 ALA 525 PHE 526 ASP 527 GLU 528 LYS 529 LEU 530 PHE 531 THR 532 PHE 533 HIS 534 ALA 535 ASP 536 ILE 537 CYS 538 THR 539 LEU 540 PRO 541 ASP 542 THR 543 GLU 544 LYS 545 GLN 546 ILE 547 LYS 548 LYS 549 GLN 550 THR 551 ALA 552 LEU 553 VAL 554 GLU 555 LEU 556 LEU 557 LYS 558 HIS 559 LYS 560 PRO 561 LYS 562 ALA 563 THR 564 GLU 565 GLU 566 GLN 567 LEU 568 LYS 569 THR 570 VAL 571 MET 572 GLU 573 ASN 574 PHE 575 VAL 576 ALA 577 PHE 578 VAL 579 ASP 580 LYS 581 CYS 582 CYS 583 ALA 584 ALA 585 ASP 586 ASP 587 LYS 588 GLU 589 ALA 590 CYS 591 PHE 592 ALA 593 VAL 594 GLU 595 GLY 596 PRO 597 LYS 598 LEU 599 VAL 600 VAL 601 SER 602 THR 603 GLN 604 THR 605 ALA 606 LEU 607 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 PDB 3V03 "Crystal Structure Of Bovine Serum Albumin" 96.05 583 100.00 100.00 0.00e+00 PDB 4F5S "Crystal Structure Of Bovine Serum Albumin" 96.05 583 100.00 100.00 0.00e+00 PDB 4JK4 "Crystal Structure Of Bovine Serum Albumin In Complex With 3,5- Diiodosalicylic Acid" 96.05 583 100.00 100.00 0.00e+00 PDB 4OR0 "Crystal Structure Of Bovine Serum Albumin In Complex With Naproxen" 96.05 583 100.00 100.00 0.00e+00 EMBL CAA41735 "serum albumin [Bos taurus]" 100.00 607 100.00 100.00 0.00e+00 EMBL CAA76847 "bovine serum albumin [Bos taurus]" 100.00 607 100.00 100.00 0.00e+00 GB AAA51411 "albumin [Bos taurus]" 100.00 607 99.84 99.84 0.00e+00 GB AAI02743 "ALB protein [Bos taurus]" 100.00 607 99.34 99.34 0.00e+00 GB AAI42273 "ALB protein [Bos taurus]" 100.00 607 100.00 100.00 0.00e+00 GB AAI51547 "ALB protein [Bos taurus]" 100.00 607 99.01 99.01 0.00e+00 GB AAN17824 "serum albumin [Bos taurus]" 100.00 607 100.00 100.00 0.00e+00 REF NP_851335 "serum albumin precursor [Bos taurus]" 100.00 607 100.00 100.00 0.00e+00 REF XP_005891305 "PREDICTED: serum albumin [Bos mutus]" 100.00 607 99.67 99.84 0.00e+00 REF XP_010836494 "PREDICTED: serum albumin [Bison bison bison]" 100.00 607 99.67 100.00 0.00e+00 SP P02769 "RecName: Full=Serum albumin; AltName: Full=BSA; AltName: Allergen=Bos d 6; Flags: Precursor" 100.00 607 99.84 99.84 0.00e+00 TPG DAA28523 "TPA: serum albumin precursor [Bos taurus]" 100.00 607 100.00 100.00 0.00e+00 stop_ save_ ############# # Ligands # ############# save_SXX _Saveframe_category ligand _Mol_type non-polymer _Name_common "SXX (SINAPINATE)" _BMRB_code . _PDB_code SXX _Molecular_mass 224.210 _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 16:20:22 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O7 O7 O . 0 . ? O8 O8 O . 0 . ? O9 O9 O . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? O13 O13 O . 0 . ? O14 O14 O . 0 . ? C15 C15 C . 0 . ? C14 C14 C . 0 . ? H3 H3 H . 0 . ? H5 H5 H . 0 . ? H7 H7 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H13 H13 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H153 H153 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 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 C2 ? ? SING C1 C6 ? ? SING C1 O7 ? ? SING C2 C3 ? ? SING C2 O9 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 C10 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 O8 ? ? SING O7 H7 ? ? SING O8 C14 ? ? SING O9 C15 ? ? DOUB C10 C11 ? ? SING C10 H10 ? ? SING C11 C12 ? ? SING C11 H11 ? ? SING C12 O13 ? ? DOUB C12 O14 ? ? SING O13 H13 ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C15 H153 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? 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 $BSA cattle 9913 Eukaryota Metazoa Bos taurus 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 _Details $BSA 'obtained from a vendor' . . . . . Sigma $SXX 'obtained from a vendor' . . . . . Sigma stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'ligand and protein were dissolved in DMSO' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BSA . mM 0 1.5 'natural abundance' $SXX 0.04 M . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AC _Field_strength 200 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_NMR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NMR' _Sample_label $sample_1 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 1 . pH pressure 1 . atm stop_ save_