Header list of 1t0c.pdb file
Complete list - r 2 2 Bytes
HEADER HORMONE/GROWTH FACTOR 08-APR-04 1T0C
TITLE SOLUTION STRUCTURE OF HUMAN PROINSULIN C-PEPTIDE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: INSULIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: C PEPTIDE (SEQUENCE DATABASE RESIDUES 57-87);
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: INS;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS TYPE I BETA-TURN, BEND, TYPE III' BETA-TURN, HORMONE-GROWTH FACTOR
KEYWDS 2 COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR C.E.MUNTE,L.VILELA,H.-R.KALBITZER,R.C.GARRATT
REVDAT 4 02-MAR-22 1T0C 1 REMARK
REVDAT 3 24-FEB-09 1T0C 1 VERSN
REVDAT 2 30-AUG-05 1T0C 1 JRNL
REVDAT 1 16-AUG-05 1T0C 0
JRNL AUTH C.E.MUNTE,L.VILELA,H.-R.KALBITZER,R.C.GARRATT
JRNL TITL SOLUTION STRUCTURE OF HUMAN PROINSULIN C-PEPTIDE
JRNL REF FEBS J. V. 272 4284 2005
JRNL REFN ISSN 1742-464X
JRNL PMID 16098208
JRNL DOI 10.1111/J.1742-4658.2005.04843.X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.6, CNS 1.1
REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: A TOTAL OF 268 NOE DISTANCE RESTRAINTS
REMARK 3 AND 10 J-COUPLING CONSTANT RESTRAINTS WERE USED IN THE FINAL
REMARK 3 STRUCTURE CALCULATION.
REMARK 4
REMARK 4 1T0C COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-APR-04.
REMARK 100 THE DEPOSITION ID IS D_1000022153.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 283
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 3MM C-PEPTIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.6, AURELIA 2.7, CNS
REMARK 210 1.1
REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION
REMARK 210 -ANGLE DYNAMICS, POWELL
REMARK 210 MINIMISATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 800
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR 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 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: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 O GLU A 11 N GLY A 13 2.15
REMARK 500
REMARK 500 REMARK: NULL
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 GLN A 6 -43.69 -139.41
REMARK 500 1 VAL A 7 0.53 53.23
REMARK 500 1 GLN A 9 33.18 -166.06
REMARK 500 1 VAL A 10 -26.08 -159.94
REMARK 500 1 GLU A 11 -41.78 -158.14
REMARK 500 1 LEU A 12 -71.16 31.39
REMARK 500 1 ALA A 18 -108.61 -111.03
REMARK 500 1 SER A 20 -165.19 72.55
REMARK 500 1 GLU A 27 -138.73 -162.93
REMARK 500 1 LEU A 30 42.09 83.40
REMARK 500 2 ALA A 2 -3.07 82.71
REMARK 500 2 GLN A 6 80.63 156.02
REMARK 500 2 VAL A 10 -42.99 -161.06
REMARK 500 2 GLU A 11 -40.77 -164.10
REMARK 500 2 LEU A 12 -37.13 -33.73
REMARK 500 2 SER A 20 163.39 58.48
REMARK 500 2 GLU A 27 -135.19 -166.14
REMARK 500 2 LEU A 30 43.12 84.60
REMARK 500 3 GLN A 6 79.91 155.86
REMARK 500 3 VAL A 10 -43.87 -160.93
REMARK 500 3 GLU A 11 22.84 -161.75
REMARK 500 3 LEU A 12 -61.73 -178.88
REMARK 500 3 PRO A 16 -78.31 -99.00
REMARK 500 3 SER A 20 128.41 63.62
REMARK 500 3 GLN A 22 -69.20 -93.86
REMARK 500 3 LEU A 24 33.17 -92.36
REMARK 500 3 GLU A 27 -122.31 -77.95
REMARK 500 3 LEU A 30 43.65 86.29
REMARK 500 4 GLN A 6 78.90 159.11
REMARK 500 4 GLU A 11 -38.59 -163.73
REMARK 500 4 LEU A 12 -71.85 34.07
REMARK 500 4 LEU A 21 -157.50 -87.07
REMARK 500 4 GLN A 22 -21.78 119.67
REMARK 500 4 LEU A 24 40.83 -92.82
REMARK 500 4 GLU A 27 -123.74 -78.22
REMARK 500 4 LEU A 30 43.59 86.45
REMARK 500 5 GLN A 6 75.98 -164.59
REMARK 500 5 VAL A 10 -47.12 -161.50
REMARK 500 5 GLU A 11 -40.42 -164.67
REMARK 500 5 LEU A 12 -40.10 -25.84
REMARK 500 5 SER A 20 78.27 61.81
REMARK 500 5 GLN A 22 -70.34 -94.16
REMARK 500 5 LEU A 24 48.62 -92.17
REMARK 500 5 ALA A 25 131.90 -173.98
REMARK 500 5 GLU A 27 -121.47 -78.36
REMARK 500 5 LEU A 30 43.39 85.50
REMARK 500 6 ALA A 2 -4.21 82.84
REMARK 500 6 GLN A 6 -40.78 -140.90
REMARK 500 6 VAL A 7 -27.46 62.37
REMARK 500 6 GLU A 11 -39.13 -161.42
REMARK 500
REMARK 500 THIS ENTRY HAS 312 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1T0C A 1 31 UNP P01308 INS_HUMAN 57 87
SEQRES 1 A 31 GLU ALA GLU ASP LEU GLN VAL GLY GLN VAL GLU LEU GLY
SEQRES 2 A 31 GLY GLY PRO GLY ALA GLY SER LEU GLN PRO LEU ALA LEU
SEQRES 3 A 31 GLU GLY SER LEU GLN
HELIX 1 1 GLN A 22 LEU A 26 5 5
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 - r 2 2 Bytes