Header list of 1edi.pdb file
Complete list - 16 202 Bytes
HEADER IMMUNOGLOBULIN-BINDING PROTEIN 07-OCT-96 1EDI
TITLE STAPHYLOCOCCAL PROTEIN A E-DOMAIN (180), NMR, MINIMIZED AVERAGE
TITLE 2 STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: STAPHYLOCOCCAL PROTEIN A;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: E-DOMAIN;
COMPND 5 ENGINEERED: YES;
COMPND 6 OTHER_DETAILS: PHE 11 CHI 1 ROTOMER IS 180 DEGREES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS;
SOURCE 3 ORGANISM_TAXID: 1280;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS IMMUNOGLOBULIN-BINDING PROTEIN, TRANSMEMBRANE, CELL WALL, IGG-BINDING
KEYWDS 2 PROTEIN
EXPDTA SOLUTION NMR
AUTHOR M.A.STAROVASNIK,N.J.SKELTON,W.J.FAIRBROTHER
REVDAT 4 16-FEB-22 1EDI 1 REMARK
REVDAT 3 24-FEB-09 1EDI 1 VERSN
REVDAT 2 01-APR-03 1EDI 1 JRNL
REVDAT 1 01-APR-97 1EDI 0
JRNL AUTH M.A.STAROVASNIK,N.J.SKELTON,M.P.O'CONNELL,R.F.KELLEY,
JRNL AUTH 2 D.REILLY,W.J.FAIRBROTHER
JRNL TITL SOLUTION STRUCTURE OF THE E-DOMAIN OF STAPHYLOCOCCAL PROTEIN
JRNL TITL 2 A.
JRNL REF BIOCHEMISTRY V. 35 15558 1996
JRNL REFN ISSN 0006-2960
JRNL PMID 8952510
JRNL DOI 10.1021/BI961409X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER
REMARK 3 AUTHORS : BIOSYM
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1EDI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000173023.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.7
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D COSY; TOCSY; NOESY; 2Q; COSY
REMARK 210 -35; HSQC; TOCSY-HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX-500
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DGII, DISCOVER (BIOSYM) (BIOSYM)
REMARK 210 METHOD USED : DG FOLLOWED BY RESTRAINED
REMARK 210 MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST RESTRAINT VIOLATION
REMARK 210 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: 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 HIS A 3 -150.76 166.83
REMARK 500 ASP A 35 77.64 -118.64
REMARK 500 GLN A 38 39.85 -89.83
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1EDJ RELATED DB: PDB
DBREF 1EDI A 1 56 UNP P38507 SPA2_STAAU 37 92
SEQRES 1 A 56 ALA GLN HIS ASP GLU ALA GLN GLN ASN ALA PHE TYR GLN
SEQRES 2 A 56 VAL LEU ASN MET PRO ASN LEU ASN ALA ASP GLN ARG ASN
SEQRES 3 A 56 GLY PHE ILE GLN SER LEU LYS ASP ASP PRO SER GLN SER
SEQRES 4 A 56 ALA ASN VAL LEU GLY GLU ALA GLN LYS LEU ASN ASP SER
SEQRES 5 A 56 GLN ALA PRO LYS
HELIX 1 H1 GLN A 8 LEU A 15 1 8
HELIX 2 H2 ALA A 22 ASP A 34 1 13
HELIX 3 H3 SER A 39 SER A 52 1 14
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
Complete list - 16 202 Bytes