Header list of 1jrj.pdb file
Complete list - b 23 2 Bytes
HEADER HORMONE/GROWTH FACTOR 13-AUG-01 1JRJ
TITLE SOLUTION STRUCTURE OF EXENDIN-4 IN 30-VOL% TRIFLUOROETHANOL
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: EXENDIN-4;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PROTEIN WAS PRODUCED USING FMOC SYNTHESIS. THE
SOURCE 4 SEQUENCE OCCURS NATURALLY IN THE SALIVARY SECRETION OF HELODERMA
SOURCE 5 SUSPECTUM (GILA MONSTER).
KEYWDS TRP-CAGE, GLP-1, POLY-PROII, HYDROPHOBIC CLUSTER, HORMONE-GROWTH
KEYWDS 2 FACTOR COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 36
AUTHOR J.W.NEIDIGH,R.M.FESINMEYER,K.S.PRICKETT,N.H.ANDERSEN
REVDAT 3 23-FEB-22 1JRJ 1 REMARK
REVDAT 2 24-FEB-09 1JRJ 1 VERSN
REVDAT 1 21-NOV-01 1JRJ 0
JRNL AUTH J.W.NEIDIGH,R.M.FESINMEYER,K.S.PRICKETT,N.H.ANDERSEN
JRNL TITL EXENDIN-4 AND GLUCAGON-LIKE-PEPTIDE-1: NMR STRUCTURAL
JRNL TITL 2 COMPARISONS IN THE SOLUTION AND MICELLE-ASSOCIATED STATES.
JRNL REF BIOCHEMISTRY V. 40 13188 2001
JRNL REFN ISSN 0006-2960
JRNL PMID 11683627
JRNL DOI 10.1021/BI010902S
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR, CNS 0.9
REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES WERE CALCULATED USING
REMARK 3 CNS 0.9 WITH 294 NOE DISTANCE CONSTRAINTS, 20 DISTANCE
REMARK 3 CONSTRAINTS FROM DEFINED TORSION ANGLES, AND 116 ANTI-DISTANCE
REMARK 3 CONSTRAINTS. NO HYDROGEN BOND CONSTRAINTS WERE EMPLOYED.
REMARK 4
REMARK 4 1JRJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-AUG-01.
REMARK 100 THE DEPOSITION ID IS D_1000014106.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 280
REMARK 210 PH : 5.9
REMARK 210 IONIC STRENGTH : 15MM POTASSIUM PHOSPHATE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : NATURAL ABUNDANCE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 95, CNS 0.9
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 36
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY, STRUCTURES
REMARK 210 WITH FAVORABLE NON-BOND ENERGY,
REMARK 210 STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: 2D NOESYS PERFORMED WITH MIXING TIMES OF 60, 150
REMARK 210 (DEUTERATED MEDIUM), 160MS.
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 1 SER A 32 44.50 -95.24
REMARK 500 2 SER A 32 46.30 -90.75
REMARK 500 3 THR A 5 67.70 -115.56
REMARK 500 3 SER A 32 41.39 -99.26
REMARK 500 3 PRO A 38 43.68 -89.14
REMARK 500 4 GLU A 3 156.21 70.20
REMARK 500 4 THR A 5 39.63 -94.93
REMARK 500 5 GLU A 3 87.49 63.78
REMARK 500 6 PHE A 6 -62.99 -106.14
REMARK 500 6 THR A 7 -57.94 73.53
REMARK 500 6 SER A 32 34.51 -98.49
REMARK 500 7 GLU A 3 95.52 63.04
REMARK 500 7 THR A 5 49.02 -141.64
REMARK 500 7 SER A 32 33.22 -95.00
REMARK 500 8 SER A 32 39.51 -99.50
REMARK 500 9 THR A 5 78.57 63.62
REMARK 500 10 SER A 32 30.94 -95.88
REMARK 500 11 THR A 5 89.73 -151.58
REMARK 500 11 SER A 32 33.71 -96.21
REMARK 500 12 THR A 5 104.12 70.87
REMARK 500 12 SER A 32 33.93 -92.50
REMARK 500 13 THR A 5 51.44 -113.93
REMARK 500 13 PHE A 6 -60.97 -120.84
REMARK 500 13 THR A 7 -55.82 74.19
REMARK 500 13 SER A 32 40.94 -96.39
REMARK 500 15 GLU A 3 103.23 64.19
REMARK 500 15 SER A 32 42.46 -94.99
REMARK 500 16 GLU A 3 89.25 62.57
REMARK 500 16 THR A 5 50.97 -116.46
REMARK 500 16 PHE A 6 79.28 -162.00
REMARK 500 16 SER A 32 40.82 -97.13
REMARK 500 17 SER A 32 40.95 -96.29
REMARK 500 18 THR A 5 86.74 59.34
REMARK 500 18 SER A 32 50.76 -95.36
REMARK 500 19 SER A 32 41.25 -100.84
REMARK 500 20 THR A 5 73.23 -119.35
REMARK 500 20 THR A 7 -55.50 74.01
REMARK 500 21 THR A 5 71.72 61.44
REMARK 500 21 SER A 32 38.72 -95.84
REMARK 500 22 SER A 32 42.65 -94.92
REMARK 500 23 SER A 32 32.10 -97.22
REMARK 500 24 PHE A 6 -62.07 -141.79
REMARK 500 24 THR A 7 -56.99 74.63
REMARK 500 24 SER A 32 48.68 -88.53
REMARK 500 25 THR A 5 103.02 69.90
REMARK 500 25 PHE A 6 -70.29 -102.19
REMARK 500 25 THR A 7 -56.82 71.28
REMARK 500 25 SER A 32 37.74 -96.84
REMARK 500 26 SER A 32 53.32 -91.00
REMARK 500 27 SER A 32 30.75 -98.34
REMARK 500
REMARK 500 THIS ENTRY HAS 62 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1JRJ A 1 39 UNP P26349 EXE4_HELSU 1 39
SEQRES 1 A 39 HIS GLY GLU GLY THR PHE THR SER ASP LEU SER LYS GLN
SEQRES 2 A 39 MET GLU GLU GLU ALA VAL ARG LEU PHE ILE GLU TRP LEU
SEQRES 3 A 39 LYS ASN GLY GLY PRO SER SER GLY ALA PRO PRO PRO SER
HELIX 1 1 PHE A 6 ASN A 28 1 23
HELIX 2 2 GLY A 29 SER A 33 5 5
CRYST1 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 - b 23 2 Bytes