HEADER DE NOVO PROTEIN, NEUROPEPTIDE 13-OCT-08 SMS20050 TITLE NMR STRUCTURE OF D-PAKKR, A CYCLIC PENTAPEPTIDE MIMIC OF BDNF COMPND MOL_ID: 1; COMPND 2 MOLECULE: D-PAKKR; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: A CYCLIC PENTAPEPTIDE MIMIC OF BDNF SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SOLID-PHASE SYNTHESIS KEYWDS CYCLIC PEPTIDE, D-PROLINE, DE NOVO PROTEIN, NEUROPEPTIDE EXPDTA SOLUTION NMR AUTHOR C.J.MORTON,R.A.HUGHES JRNL AUTH J.M.FLETCHER,C.J.MORTON,R.A.ZWAR,S.S.MURRAY,P.D.O'LEARY, JRNL AUTH 2 R.A.HUGHES JRNL TITL DESIGN OF A CONFORMATIONALLY DEFINED AND PROTEOLYTICALLY JRNL TITL 2 STABLE CIRCULAR MIMETIC OF BRAIN-DERIVED NEUROTROPHIC FACTOR JRNL REF J.BIOL.CHEM. V. 283 33375 2008 JRNL REFN ISSN 0021-9258 JRNL PMID 18809686 JRNL DOI 10.1074/JBC.M802789200 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA REMARK 3 AUTHORS : GUNTERT, BRAUN AND WUTHRICH REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 NULL COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 28-SEP-10. REMARK 100 THE BMRB ID CODE IS SMS20050. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 288 REMARK 210 PH : 5.2 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 2-5MM D-PAKKR; 90% H2O/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-1H TOCSY; 2D DQF-COSY; 2D REMARK 210 1H-1H ROESY REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE, NMRVIEW, DYANA REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 LYS A 3 -106.18 -119.75 REMARK 500 REMARK 500 REMARK: NULL DBREF A 1 5 BMRB SMS20050 SMS20050 1 5 SEQRES 1 A 5 DPR ALA LYS LYS ARG HET DPR A 1 14 HETNAM DPR D-PROLINE FORMUL 1 DPR C5 H9 N O2 LINK C ARG A 5 N DPR A 1 1555 1555 1.36 LINK C DPR A 1 N ALA A 2 1555 1555 1.33 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 HETATM 1 N DPR A 1 1.360 0.000 0.000 1.00 0.00 N HETATM 2 CA DPR A 1 2.108 0.000 -1.245 1.00 0.00 C HETATM 3 CB DPR A 1 3.512 -0.440 -0.861 1.00 0.00 C HETATM 4 CG DPR A 1 3.621 -0.221 0.639 1.00 0.00 C HETATM 5 CD DPR A 1 2.218 0.000 1.181 1.00 0.00 C HETATM 6 C DPR A 1 2.074 1.380 -1.906 1.00 0.00 C HETATM 7 O DPR A 1 2.688 2.324 -1.412 1.00 0.00 O HETATM 8 HA DPR A 1 1.690 -0.628 -1.902 1.00 0.00 H HETATM 9 HB2 DPR A 1 4.263 0.141 -1.396 1.00 0.00 H HETATM 10 HB3 DPR A 1 3.677 -1.486 -1.116 1.00 0.00 H HETATM 11 HG2 DPR A 1 4.253 0.640 0.854 1.00 0.00 H HETATM 12 HG3 DPR A 1 4.083 -1.084 1.118 1.00 0.00 H HETATM 13 HD2 DPR A 1 2.147 0.944 1.722 1.00 0.00 H HETATM 14 HD3 DPR A 1 1.934 -0.789 1.877 1.00 0.00 H ATOM 15 N ALA A 2 1.349 1.453 -3.013 1.00 0.00 N ATOM 16 CA ALA A 2 1.227 2.701 -3.746 1.00 0.00 C ATOM 17 C ALA A 2 1.079 3.857 -2.755 1.00 0.00 C ATOM 18 O ALA A 2 1.969 4.699 -2.640 1.00 0.00 O ATOM 19 CB ALA A 2 0.047 2.610 -4.716 1.00 0.00 C ATOM 20 H ALA A 2 0.853 0.680 -3.408 1.00 0.00 H ATOM 21 HA ALA A 2 2.143 2.840 -4.320 1.00 0.00 H ATOM 22 HB1 ALA A 2 -0.521 3.539 -4.685 1.00 0.00 H ATOM 23 HB2 ALA A 2 0.420 2.446 -5.727 1.00 0.00 H ATOM 24 HB3 ALA A 2 -0.597 1.780 -4.427 1.00 0.00 H ATOM 25 N LYS A 3 -0.052 3.862 -2.065 1.00 0.00 N ATOM 26 CA LYS A 3 -0.328 4.901 -1.087 1.00 0.00 C ATOM 27 C LYS A 3 -0.515 4.262 0.291 1.00 0.00 C ATOM 28 O LYS A 3 0.453 3.830 0.915 1.00 0.00 O ATOM 29 CB LYS A 3 -1.515 5.756 -1.535 1.00 0.00 C ATOM 30 CG LYS A 3 -1.192 6.510 -2.826 1.00 0.00 C ATOM 31 CD LYS A 3 -0.222 7.663 -2.559 1.00 0.00 C ATOM 32 CE LYS A 3 -0.973 8.985 -2.392 1.00 0.00 C ATOM 33 NZ LYS A 3 -0.054 10.049 -1.931 1.00 0.00 N ATOM 34 H LYS A 3 -0.771 3.174 -2.164 1.00 0.00 H ATOM 35 HA LYS A 3 0.544 5.554 -1.050 1.00 0.00 H ATOM 36 HB2 LYS A 3 -2.388 5.121 -1.689 1.00 0.00 H ATOM 37 HB3 LYS A 3 -1.773 6.466 -0.749 1.00 0.00 H ATOM 38 HG2 LYS A 3 -0.756 5.824 -3.552 1.00 0.00 H ATOM 39 HG3 LYS A 3 -2.111 6.898 -3.265 1.00 0.00 H ATOM 40 HD2 LYS A 3 0.358 7.454 -1.660 1.00 0.00 H ATOM 41 HD3 LYS A 3 0.487 7.744 -3.383 1.00 0.00 H ATOM 42 HE2 LYS A 3 -1.428 9.273 -3.340 1.00 0.00 H ATOM 43 HE3 LYS A 3 -1.785 8.861 -1.675 1.00 0.00 H ATOM 44 HZ1 LYS A 3 -0.230 10.888 -2.447 1.00 0.00 H ATOM 45 HZ2 LYS A 3 -0.203 10.220 -0.957 1.00 0.00 H ATOM 46 HZ3 LYS A 3 0.892 9.759 -2.078 1.00 0.00 H ATOM 47 N LYS A 4 -1.766 4.222 0.725 1.00 0.00 N ATOM 48 CA LYS A 4 -2.092 3.644 2.017 1.00 0.00 C ATOM 49 C LYS A 4 -1.260 2.378 2.229 1.00 0.00 C ATOM 50 O LYS A 4 -0.536 2.264 3.217 1.00 0.00 O ATOM 51 CB LYS A 4 -3.600 3.415 2.137 1.00 0.00 C ATOM 52 CG LYS A 4 -4.018 3.269 3.601 1.00 0.00 C ATOM 53 CD LYS A 4 -4.298 4.634 4.231 1.00 0.00 C ATOM 54 CE LYS A 4 -5.104 4.488 5.523 1.00 0.00 C ATOM 55 NZ LYS A 4 -4.199 4.322 6.683 1.00 0.00 N ATOM 56 H LYS A 4 -2.548 4.576 0.211 1.00 0.00 H ATOM 57 HA LYS A 4 -1.815 4.371 2.780 1.00 0.00 H ATOM 58 HB2 LYS A 4 -4.136 4.250 1.684 1.00 0.00 H ATOM 59 HB3 LYS A 4 -3.881 2.520 1.583 1.00 0.00 H ATOM 60 HG2 LYS A 4 -4.909 2.644 3.668 1.00 0.00 H ATOM 61 HG3 LYS A 4 -3.231 2.761 4.159 1.00 0.00 H ATOM 62 HD2 LYS A 4 -3.357 5.142 4.441 1.00 0.00 H ATOM 63 HD3 LYS A 4 -4.846 5.259 3.526 1.00 0.00 H ATOM 64 HE2 LYS A 4 -5.733 5.366 5.668 1.00 0.00 H ATOM 65 HE3 LYS A 4 -5.769 3.627 5.448 1.00 0.00 H ATOM 66 HZ1 LYS A 4 -4.668 4.615 7.516 1.00 0.00 H ATOM 67 HZ2 LYS A 4 -3.938 3.360 6.767 1.00 0.00 H ATOM 68 HZ3 LYS A 4 -3.380 4.879 6.548 1.00 0.00 H ATOM 69 N ARG A 5 -1.390 1.457 1.284 1.00 0.00 N ATOM 70 CA ARG A 5 -0.659 0.204 1.355 1.00 0.00 C ATOM 71 C ARG A 5 0.002 -0.102 0.009 1.00 0.00 C ATOM 72 O ARG A 5 -0.681 -0.248 -1.003 1.00 0.00 O ATOM 73 CB ARG A 5 -1.586 -0.953 1.735 1.00 0.00 C ATOM 74 CG ARG A 5 -1.060 -2.280 1.182 1.00 0.00 C ATOM 75 CD ARG A 5 -1.454 -3.447 2.091 1.00 0.00 C ATOM 76 NE ARG A 5 -2.239 -4.441 1.326 1.00 0.00 N ATOM 77 CZ ARG A 5 -2.550 -5.663 1.781 1.00 0.00 C ATOM 78 NH1 ARG A 5 -2.145 -6.048 2.999 1.00 0.00 N ATOM 79 NH2 ARG A 5 -3.267 -6.499 1.018 1.00 0.00 N ATOM 80 H ARG A 5 -1.981 1.557 0.484 1.00 0.00 H ATOM 81 HA ARG A 5 0.088 0.360 2.133 1.00 0.00 H ATOM 82 HB2 ARG A 5 -1.670 -1.015 2.820 1.00 0.00 H ATOM 83 HB3 ARG A 5 -2.587 -0.765 1.347 1.00 0.00 H ATOM 84 HG2 ARG A 5 -1.458 -2.444 0.181 1.00 0.00 H ATOM 85 HG3 ARG A 5 0.025 -2.236 1.091 1.00 0.00 H ATOM 86 HD2 ARG A 5 -0.560 -3.915 2.503 1.00 0.00 H ATOM 87 HD3 ARG A 5 -2.039 -3.080 2.935 1.00 0.00 H ATOM 88 HE ARG A 5 -2.557 -4.186 0.413 1.00 0.00 H ATOM 89 HH11 ARG A 5 -1.610 -5.424 3.568 1.00 0.00 H ATOM 90 HH12 ARG A 5 -2.377 -6.959 3.338 1.00 0.00 H ATOM 91 HH21 ARG A 5 -3.569 -6.212 0.109 1.00 0.00 H ATOM 92 HH22 ARG A 5 -3.499 -7.411 1.357 1.00 0.00 H TER 93 ARG A 5 CONECT 1 2 5 71 CONECT 2 1 3 6 8 CONECT 3 2 4 9 10 CONECT 4 3 5 11 12 CONECT 5 1 4 13 14 CONECT 6 2 7 15 CONECT 7 6 CONECT 8 2 CONECT 9 3 CONECT 10 3 CONECT 11 4 CONECT 12 4 CONECT 13 5 CONECT 14 5 CONECT 15 6 CONECT 71 1 MASTER 82 0 1 0 0 0 0 6 41 1 16 1 END