Header list of 1l3x.pdb file
Complete list - v 21 2 Bytes
HEADER PROTEIN BINDING 01-MAR-02 1L3X
TITLE SOLUTION STRUCTURE OF NOVEL DISINTEGRIN SALMOSIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PLATELET AGGREGATION INHIBITOR DISINTEGRIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 1-73;
COMPND 5 SYNONYM: SALMOSIN
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: GLOYDIUS BLOMHOFFI BREVICAUDUS;
SOURCE 3 ORGANISM_TAXID: 259325;
SOURCE 4 STRAIN: BREVICAUDUS
KEYWDS DISINTEGRIN, SNAKE VENOME, RGD, PROTEIN BINDING
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR J.SHIN,W.LEE
REVDAT 3 21-NOV-12 1L3X 1 SPRSDE VERSN
REVDAT 2 24-FEB-09 1L3X 1 VERSN
REVDAT 1 23-DEC-03 1L3X 0
SPRSDE 02-MAR-04 1L3X 1IQ2
JRNL AUTH J.SHIN,S.Y.HONG,K.CHUNG,I.KANG,Y.JANG,D.S.KIM,W.LEE
JRNL TITL SOLUTION STRUCTURE OF A NOVEL DISINTEGRIN, SALMOSIN, FROM
JRNL TITL 2 AGKISTRONDON HALYS VENOM
JRNL REF BIOCHEMISTRY V. 42 14408 2003
JRNL REFN ISSN 0006-2960
JRNL PMID 14661951
JRNL DOI 10.1021/BI0300276
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.0
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1L3X COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 12-APR-02.
REMARK 100 THE RCSB ID CODE IS RCSB015623.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7
REMARK 210 IONIC STRENGTH : 50MM PHOSPHATE
REMARK 210 PRESSURE : 1ATM
REMARK 210 SAMPLE CONTENTS : 1MM SALMOSIN; 50MM PHOSPHATE
REMARK 210 BUFFER NA; 90% H2O, 10% D2O; 1MM
REMARK 210 SALMOSIN; 50MM PHOSPHATE BUFFER
REMARK 210 NA; 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 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, NMRPIPE 1.8, SPARKY
REMARK 210 3.1
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 90
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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: 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 ILE A 62 H ALA A 64 1.56
REMARK 500 O GLU A 43 HG1 THR A 45 1.57
REMARK 500 O SER A 10 H ASN A 13 1.57
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 ALA A 2 -73.30 -114.45
REMARK 500 1 CYS A 6 112.99 160.19
REMARK 500 1 PRO A 11 89.86 -55.67
REMARK 500 1 ASN A 13 60.63 -119.43
REMARK 500 1 PRO A 14 90.92 -26.74
REMARK 500 1 CYS A 15 52.72 12.26
REMARK 500 1 CYS A 16 141.69 112.32
REMARK 500 1 ASP A 17 -33.14 -170.88
REMARK 500 1 ALA A 18 22.79 39.54
REMARK 500 1 ALA A 19 -57.50 -172.72
REMARK 500 1 CYS A 21 90.36 -42.62
REMARK 500 1 LYS A 22 38.08 -169.87
REMARK 500 1 GLN A 25 -88.83 -81.94
REMARK 500 1 ALA A 27 37.68 -66.87
REMARK 500 1 GLN A 28 88.31 -60.18
REMARK 500 1 ALA A 30 -151.29 -85.50
REMARK 500 1 LEU A 33 161.92 -37.59
REMARK 500 1 CYS A 38 -52.43 -15.33
REMARK 500 1 ARG A 39 -178.43 103.87
REMARK 500 1 MET A 41 -89.87 -47.28
REMARK 500 1 LYS A 42 -17.86 135.59
REMARK 500 1 THR A 45 -76.34 -99.17
REMARK 500 1 ILE A 46 100.04 -170.20
REMARK 500 1 ARG A 48 94.55 -6.85
REMARK 500 1 ALA A 50 -173.01 -170.69
REMARK 500 1 ARG A 51 -85.85 -140.19
REMARK 500 1 ASP A 54 -150.56 -161.68
REMARK 500 1 LEU A 55 122.59 74.72
REMARK 500 1 ASP A 56 -160.43 -163.71
REMARK 500 1 ASP A 57 173.44 155.87
REMARK 500 1 ALA A 64 24.80 81.06
REMARK 500 1 PRO A 67 -161.31 -59.90
REMARK 500 1 PHE A 71 -60.39 -133.87
REMARK 500 2 GLU A 5 -148.67 -69.48
REMARK 500 2 CYS A 6 143.55 66.63
REMARK 500 2 CYS A 8 35.20 -85.15
REMARK 500 2 PRO A 11 87.98 -51.26
REMARK 500 2 ASN A 13 62.80 -118.03
REMARK 500 2 CYS A 15 51.77 12.34
REMARK 500 2 CYS A 16 141.15 88.49
REMARK 500 2 ASP A 17 -7.29 -147.13
REMARK 500 2 ALA A 18 -41.56 82.02
REMARK 500 2 ALA A 19 -35.37 -170.41
REMARK 500 2 CYS A 21 92.47 -9.23
REMARK 500 2 LYS A 22 55.91 -171.99
REMARK 500 2 LEU A 23 -179.19 -68.35
REMARK 500 2 GLN A 25 -97.84 -109.88
REMARK 500 2 ALA A 27 -28.12 -38.32
REMARK 500 2 GLN A 28 78.42 -8.87
REMARK 500 2 ALA A 30 -141.53 -93.03
REMARK 500
REMARK 500 THIS ENTRY HAS 680 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1LAZ RELATED DB: PDB
REMARK 900 1LAZ IS MINIMIZED AVERAGE STRUCTURE
DBREF 1L3X A 1 73 UNP Q90WC0 Q90WC0_AGKHB 33 105
SEQRES 1 A 73 GLU ALA GLY GLU GLU CYS ASP CYS GLY SER PRO GLY ASN
SEQRES 2 A 73 PRO CYS CYS ASP ALA ALA THR CYS LYS LEU ARG GLN GLY
SEQRES 3 A 73 ALA GLN CYS ALA GLU GLY LEU CYS CYS ASP GLN CYS ARG
SEQRES 4 A 73 PHE MET LYS GLU GLY THR ILE CYS ARG ARG ALA ARG GLY
SEQRES 5 A 73 ASP ASP LEU ASP ASP TYR CYS ASN GLY ILE SER ALA GLY
SEQRES 6 A 73 CYS PRO ARG ASN PRO PHE HIS ALA
SSBOND 1 CYS A 6 CYS A 15 1555 1555 2.03
SSBOND 2 CYS A 8 CYS A 16 1555 1555 2.05
SSBOND 3 CYS A 21 CYS A 35 1555 1555 2.03
SSBOND 4 CYS A 29 CYS A 59 1555 1555 2.03
SSBOND 5 CYS A 34 CYS A 38 1555 1555 2.03
SSBOND 6 CYS A 47 CYS A 66 1555 1555 2.03
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 - v 21 2 Bytes