Header list of 1v1d.pdb file
Complete list - 25 20 Bytes
HEADER HORMONE 14-APR-04 1V1D
TITLE NUCLEOPHILIC AND GENERAL ACID CATALYSIS AT PHYSIOLOGICAL PH
TITLE 2 BY A DESIGNED MINIATURE ESTERASE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PANCREATIC HORMONE;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: PANCREATIC POLYPEPTIDE RESIDUES 30-60;
COMPND 5 SYNONYM: PANCREATIC POLYPEPTIDE, PP;
COMPND 6 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: BOS TAURUS;
SOURCE 4 ORGANISM_COMMON: BOVINE;
SOURCE 5 ORGANISM_TAXID: 9913
KEYWDS HORMONE, CLEAVAGE ON PAIR OF BASIC RESIDUES, PANCREAS
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR A.NICOLL,R.K.ALLEMANN
REVDAT 2 24-FEB-09 1V1D 1 VERSN
REVDAT 1 14-APR-05 1V1D 0
JRNL AUTH A.NICOLL,R.K.ALLEMANN
JRNL TITL NUCLEOPHILIC AND GENERAL ACID CATALYSIS AT
JRNL TITL 2 PHYSIOLOGICAL PH BY A DESIGNED MINIATURE ESTERASE
JRNL REF ORG.BIOMOL.CHEM. V. 2 2175 2004
JRNL REFN ISSN 1477-0520
JRNL PMID 15280952
JRNL DOI 10.1039/B404730C
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE-
REMARK 3 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,
REMARK 3 RICE,SIMONSON,WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1V1D COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 15-APR-04.
REMARK 100 THE PDBE ID CODE IS EBI-14996.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.0
REMARK 210 IONIC STRENGTH : 100MM
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY/TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500
REMARK 210 SPECTROMETER MODEL : DMX500
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : NO VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING STANDARD
REMARK 210 EXPERIMENTAL TECHNIQUES
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 400
REMARK 400 COMPOUND
REMARK 400 CHAIN A ENGINEERED MUTATION ALA47HIS, ALA51HIS,GLU52GLN
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 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 1 LEU A 3 -112.22 -127.88
REMARK 500 1 PRO A 5 -156.61 -66.32
REMARK 500 1 ASN A 11 76.30 -176.07
REMARK 500 2 GLU A 4 87.97 58.32
REMARK 500 2 ASN A 11 82.79 -178.72
REMARK 500 3 PRO A 2 -167.43 -71.60
REMARK 500 3 GLU A 4 77.50 58.20
REMARK 500 3 GLU A 6 132.17 66.22
REMARK 500 3 ASN A 11 85.86 -173.13
REMARK 500 3 GLU A 15 -77.20 -65.62
REMARK 500 3 GLN A 16 -38.39 -38.98
REMARK 500 4 LEU A 3 103.86 64.63
REMARK 500 4 ASN A 11 76.34 -178.74
REMARK 500 5 PRO A 2 -160.58 -57.49
REMARK 500 5 GLU A 4 105.80 -50.90
REMARK 500 5 ASN A 11 88.07 47.43
REMARK 500 5 ALA A 12 170.89 -51.18
REMARK 500 6 LEU A 3 -77.24 -138.85
REMARK 500 6 GLU A 4 95.35 53.11
REMARK 500 6 PRO A 5 -166.47 -65.85
REMARK 500 6 ASN A 11 79.42 -175.33
REMARK 500 7 PRO A 2 -167.02 -72.20
REMARK 500 7 ASN A 11 75.70 -176.08
REMARK 500 8 LEU A 3 -81.58 -155.30
REMARK 500 8 GLU A 4 71.03 57.84
REMARK 500 8 PRO A 5 -155.68 -63.72
REMARK 500 8 GLU A 6 -81.39 -139.91
REMARK 500 8 TYR A 7 143.49 -176.45
REMARK 500 8 ASN A 11 74.68 -178.50
REMARK 500 9 PRO A 2 -167.63 -72.56
REMARK 500 9 PRO A 5 -171.00 -64.54
REMARK 500 9 GLU A 6 44.43 -145.30
REMARK 500 9 TYR A 7 148.38 60.03
REMARK 500 9 ASN A 11 75.48 -176.16
REMARK 500 10 PRO A 2 -158.25 -57.86
REMARK 500 10 LEU A 3 -71.58 -85.28
REMARK 500 10 GLU A 4 90.40 68.10
REMARK 500 10 ASN A 11 64.14 -171.59
REMARK 500 11 PRO A 2 34.50 -86.83
REMARK 500 11 PRO A 5 -160.50 -77.76
REMARK 500 11 ASN A 11 85.27 -178.84
REMARK 500 11 ALA A 12 -179.58 -68.96
REMARK 500 12 GLU A 4 109.76 -56.44
REMARK 500 12 GLU A 6 -76.14 -110.99
REMARK 500 12 TYR A 7 142.49 -179.72
REMARK 500 12 ASN A 11 70.64 -176.86
REMARK 500 13 ASN A 11 82.69 -178.99
REMARK 500 14 PRO A 2 56.65 -68.79
REMARK 500 14 LEU A 3 101.27 60.42
REMARK 500 14 GLU A 6 -75.99 75.90
REMARK 500 14 TYR A 7 146.77 176.44
REMARK 500 14 ASN A 11 86.20 -178.45
REMARK 500 15 LEU A 3 -82.34 -170.89
REMARK 500 15 GLU A 4 96.73 54.42
REMARK 500 15 GLU A 6 -68.40 -121.90
REMARK 500 15 TYR A 7 148.22 179.73
REMARK 500 15 THR A 13 170.22 -52.73
REMARK 500 16 LEU A 3 -83.81 -134.47
REMARK 500 16 GLU A 4 74.92 53.79
REMARK 500 16 ASN A 11 73.88 -173.16
REMARK 500 17 LEU A 3 -81.07 -178.01
REMARK 500 17 GLU A 4 82.37 53.91
REMARK 500 17 PRO A 5 -158.06 -70.77
REMARK 500 17 ASN A 11 88.59 -175.19
REMARK 500 18 LEU A 3 -67.79 -159.68
REMARK 500 18 GLU A 4 83.39 51.59
REMARK 500 18 PRO A 5 -159.03 -65.92
REMARK 500 18 ASN A 11 85.54 -177.38
REMARK 500 19 LEU A 3 -79.83 -124.93
REMARK 500 19 GLU A 4 100.94 60.42
REMARK 500 19 GLU A 6 139.49 66.41
REMARK 500 19 ASN A 11 93.51 -177.29
REMARK 500 20 LEU A 3 -78.53 -149.75
REMARK 500 20 GLU A 4 88.08 59.77
REMARK 500 20 GLU A 6 146.47 63.58
REMARK 500 20 ASN A 11 83.56 -178.06
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1BBA RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC POLYPEPTIDE (BPP) (NMR, MEAN
REMARK 900 STRUCTURE)
REMARK 900 RELATED ID: 1LJV RELATED DB: PDB
REMARK 900 BOVINE PANCREATIC POLYPEPTIDE BOUND TO DPC
REMARK 900 MICELLES
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 MUTATIONS: A18H, A22H, E23Q
DBREF 1V1D A 1 31 UNP P01302 PAHO_BOVIN 30 60
SEQADV 1V1D HIS A 18 UNP P01302 ALA 47 ENGINEERED MUTATION
SEQADV 1V1D HIS A 22 UNP P01302 ALA 51 ENGINEERED MUTATION
SEQADV 1V1D GLN A 23 UNP P01302 GLU 52 ENGINEERED MUTATION
SEQRES 1 A 31 ALA PRO LEU GLU PRO GLU TYR PRO GLY ASP ASN ALA THR
SEQRES 2 A 31 PRO GLU GLN MET HIS GLN TYR ALA HIS GLN LEU ARG ARG
SEQRES 3 A 31 TYR ILE ASN MET LEU
HELIX 1 1 THR A 13 LEU A 31 1 19
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
MODEL 1
Complete list - 25 20 Bytes