Header list of 1xy9.pdb file
Complete list - 2 20 Bytes
HEADER HORMONE/GROWTH FACTOR 09-NOV-04 1XY9
TITLE NMR STRCUTRE OF SST1-SELECTIVE SOMATOSTATIN (SRIF) ANALOG 1
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SST1-SELECTIVE SOMATOSATIN ANALOG;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: SRIF;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: PEPTIDE SYNTHESISED USING SOLID PHASE APPROACH EITHER
SOURCE 4 MANUALLY OR ON A CS-BIOPEPTIDE SYNTHESIZER MODEL CS536
KEYWDS GAMMA TURN, HORMONE-GROWTH FACTOR COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR C.R.R.GRACE,L.DURRER,S.C.KOERBER,J.ERCHEGYI,J.C.REUBI,J.E.RIVIER,
AUTHOR 2 R.RIEK
REVDAT 3 02-MAR-22 1XY9 1 REMARK LINK
REVDAT 2 24-FEB-09 1XY9 1 VERSN
REVDAT 1 15-FEB-05 1XY9 0
JRNL AUTH C.R.R.GRACE,L.DURRER,S.C.KOERBER,J.ERCHEGYI,J.C.REUBI,
JRNL AUTH 2 J.E.RIVIER,R.RIEK
JRNL TITL SOMATOSTATIN RECEPTOR 1 SELECTIVE ANALOGUES: 4.
JRNL TITL 2 THREE-DIMENSIONAL CONSENSUS STRUCTURE BY NMR
JRNL REF J.MED.CHEM. V. 48 523 2005
JRNL REFN ISSN 0022-2623
JRNL PMID 15658866
JRNL DOI 10.1021/JM049518U
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA 1.0.6, DYANA 1.0.6
REMARK 3 AUTHORS : PETER GUNTERT (DYANA), PETER GUNTERT (DYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON 151
REMARK 3 DISTANCE RESTRAINTS, 36 ANGLE RESTRAINTS
REMARK 4
REMARK 4 1XY9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-DEC-04.
REMARK 100 THE DEPOSITION ID IS D_1000030904.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2.5 MM OF THE PEPTIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR
REMARK 210 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
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 LYS A 2 168.85 75.77
REMARK 500 1 PHE A 3 -73.02 -38.01
REMARK 500 1 ALA A 4 121.59 164.57
REMARK 500 1 IAM A 6 -48.09 -176.23
REMARK 500 1 THR A 7 -104.48 -56.20
REMARK 500 1 IYR A 8 -31.40 -37.00
REMARK 500 1 THR A 9 -167.47 -75.67
REMARK 500 2 LYS A 2 170.64 73.70
REMARK 500 2 PHE A 3 -73.61 -40.30
REMARK 500 2 ALA A 4 128.30 162.18
REMARK 500 2 IAM A 6 -58.76 -163.28
REMARK 500 2 THR A 7 -105.16 -57.02
REMARK 500 2 IYR A 8 -37.56 -33.42
REMARK 500 3 LYS A 2 134.81 177.43
REMARK 500 3 ALA A 4 74.46 -171.70
REMARK 500 3 IAM A 6 -41.73 -178.32
REMARK 500 3 THR A 7 -98.47 -66.74
REMARK 500 3 IYR A 8 -34.90 -35.52
REMARK 500 4 LYS A 2 135.76 177.71
REMARK 500 4 PHE A 3 -63.26 -102.47
REMARK 500 4 ALA A 4 92.30 -177.24
REMARK 500 4 THR A 7 -109.90 -62.82
REMARK 500 4 IYR A 8 -92.89 -37.27
REMARK 500 4 THR A 9 -166.39 42.70
REMARK 500 5 LYS A 2 106.37 176.81
REMARK 500 5 ALA A 4 84.92 -176.25
REMARK 500 5 IAM A 6 -49.15 -175.35
REMARK 500 5 THR A 7 -107.67 -55.30
REMARK 500 5 IYR A 8 -90.97 -34.78
REMARK 500 5 THR A 9 -164.72 49.15
REMARK 500 6 LYS A 2 134.65 178.52
REMARK 500 6 PHE A 3 -60.89 -101.28
REMARK 500 6 ALA A 4 83.29 -173.95
REMARK 500 6 IAM A 6 -45.30 -162.13
REMARK 500 6 THR A 7 -107.62 -53.38
REMARK 500 6 IYR A 8 -90.95 -35.35
REMARK 500 6 THR A 9 -162.37 40.95
REMARK 500 7 LYS A 2 168.31 74.46
REMARK 500 7 PHE A 3 -72.63 -40.61
REMARK 500 7 ALA A 4 119.50 163.67
REMARK 500 7 IAM A 6 -45.26 -157.09
REMARK 500 7 THR A 7 -103.43 -71.30
REMARK 500 7 IYR A 8 -30.90 -37.37
REMARK 500 7 THR A 9 -168.99 -67.08
REMARK 500 8 LYS A 2 171.64 165.69
REMARK 500 8 ALA A 4 132.16 163.13
REMARK 500 8 IAM A 6 -46.96 -178.04
REMARK 500 8 THR A 7 -101.23 -64.44
REMARK 500 8 IYR A 8 -35.61 -36.47
REMARK 500 9 LYS A 2 169.06 71.22
REMARK 500
REMARK 500 THIS ENTRY HAS 62 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1XXZ RELATED DB: PDB
REMARK 900 RELATED ID: 1XY4 RELATED DB: PDB
REMARK 900 RELATED ID: 1XY5 RELATED DB: PDB
REMARK 900 RELATED ID: 1XY6 RELATED DB: PDB
REMARK 900 RELATED ID: 1XY8 RELATED DB: PDB
DBREF 1XY9 A 1 11 PDB 1XY9 1XY9 1 11
SEQRES 1 A 11 CYS LYS PHE ALA DTR IAM THR IYR THR SER CYS
MODRES 1XY9 DTR A 5 TRP D-TRYPTOPHAN
MODRES 1XY9 IAM A 6 ALA 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE
MODRES 1XY9 IYR A 8 TYR 3-IODO-TYROSINE
HET DTR A 5 24
HET IAM A 6 34
HET IYR A 8 21
HETNAM DTR D-TRYPTOPHAN
HETNAM IAM 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE
HETNAM IYR 3-IODO-TYROSINE
FORMUL 1 DTR C11 H12 N2 O2
FORMUL 1 IAM C13 H20 N2 O2
FORMUL 1 IYR C9 H10 I N O3
SSBOND 1 CYS A 1 CYS A 11 1555 1555 1.98
LINK C ALA A 4 N DTR A 5 1555 1555 1.33
LINK C DTR A 5 N IAM A 6 1555 1555 1.33
LINK C IAM A 6 N THR A 7 1555 1555 1.33
LINK C THR A 7 N IYR A 8 1555 1555 1.33
LINK C IYR A 8 N THR A 9 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
MODEL 1
Complete list - 2 20 Bytes