Header list of 1cfa.pdb file
Complete list - r 25 2 Bytes
HEADER IMMUNE SYSTEM/INHIBITOR 21-SEP-96 1CFA
TITLE SOLUTION STRUCTURE OF A SEMI-SYNTHETIC C5A RECEPTOR ANTAGONIST AT PH
TITLE 2 5.2, 303K, NMR, 20 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: COMPLEMENT 5A SEMI-SYNTHETIC ANTAGONIST;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 1 - 71;
COMPND 5 ENGINEERED: YES;
COMPND 6 MUTATION: YES;
COMPND 7 MOL_ID: 2;
COMPND 8 MOLECULE: SYNTHETIC N-TERMINAL TAIL;
COMPND 9 CHAIN: B;
COMPND 10 FRAGMENT: RESIDUES 72 - 75;
COMPND 11 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PB-6;
SOURCE 8 MOL_ID: 2
KEYWDS COMPLEMENT FACTOR, COMPLEMENT ALTERNATE PATHWAY, GLYCOPROTEIN,
KEYWDS 2 AGGREGATION INHIBITOR, GP ANTAGONIST, COMPLEMENT FACTOR-PEPTIDE
KEYWDS 3 COMPLEX, IMMUNE SYSTEM-INHIBITOR COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR X.ZHANG,W.BOYAR,N.GALAKATOS,N.C.GONNELLA
REVDAT 3 13-JUL-11 1CFA 1 VERSN
REVDAT 2 24-FEB-09 1CFA 1 VERSN
REVDAT 1 17-SEP-97 1CFA 0
JRNL AUTH X.ZHANG,W.BOYAR,N.GALAKATOS,N.C.GONNELLA
JRNL TITL SOLUTION STRUCTURE OF A UNIQUE C5A SEMI-SYNTHETIC
JRNL TITL 2 ANTAGONIST: IMPLICATIONS IN RECEPTOR BINDING.
JRNL REF PROTEIN SCI. V. 6 65 1997
JRNL REFN ISSN 0961-8368
JRNL PMID 9007977
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1CFA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 5.2
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 GLN A 3 -158.98 -155.24
REMARK 500 1 LYS A 5 -94.80 -131.15
REMARK 500 1 TYR A 13 95.85 -51.90
REMARK 500 1 LYS A 14 105.52 2.87
REMARK 500 1 SER A 16 -76.11 -43.14
REMARK 500 1 VAL A 17 -51.18 -136.48
REMARK 500 1 LYS A 19 -85.72 -68.32
REMARK 500 1 ASN A 29 156.26 -39.92
REMARK 500 1 CYS A 34 -32.13 -37.62
REMARK 500 1 GLU A 35 -74.19 -91.52
REMARK 500 1 GLN A 36 -28.52 -38.38
REMARK 500 1 ALA A 39 -70.15 -136.10
REMARK 500 1 PRO A 45 -70.26 -50.90
REMARK 500 1 ARG A 46 -52.08 179.49
REMARK 500 1 LEU A 61 -71.68 -79.67
REMARK 500 1 ARG A 62 -46.60 -24.82
REMARK 500 1 ILE A 65 105.44 -43.02
REMARK 500 1 SER A 66 -41.49 -166.47
REMARK 500 1 LYS A 68 -177.23 -53.07
REMARK 500 1 MET A 70 -139.49 -75.03
REMARK 500 2 LYS A 5 -53.25 -150.56
REMARK 500 2 GLU A 7 -88.66 -51.51
REMARK 500 2 LYS A 14 115.40 2.28
REMARK 500 2 SER A 16 -75.00 -42.25
REMARK 500 2 VAL A 17 -49.01 -141.19
REMARK 500 2 LYS A 19 -84.42 -67.72
REMARK 500 2 VAL A 28 -174.66 -62.12
REMARK 500 2 ASN A 29 166.34 -41.77
REMARK 500 2 ASP A 31 19.15 -156.23
REMARK 500 2 GLU A 32 -86.49 -47.40
REMARK 500 2 CYS A 34 -33.85 -35.15
REMARK 500 2 GLU A 35 -72.08 -89.93
REMARK 500 2 GLN A 36 -27.70 -39.84
REMARK 500 2 ALA A 39 -66.15 -130.82
REMARK 500 2 PRO A 45 -70.08 -52.21
REMARK 500 2 ARG A 46 -44.78 179.56
REMARK 500 2 ALA A 58 -79.77 -53.51
REMARK 500 2 ARG A 62 -39.29 -31.06
REMARK 500 2 ILE A 65 91.64 -54.82
REMARK 500 2 SER A 66 -39.17 -150.03
REMARK 500 2 LYS A 68 -165.82 -64.12
REMARK 500 2 ASP A 69 -154.51 -129.65
REMARK 500 2 MET A 70 -75.04 -147.76
REMARK 500 3 LEU A 2 -168.74 -125.53
REMARK 500 3 GLN A 3 -146.92 -78.27
REMARK 500 3 LYS A 4 158.82 -43.01
REMARK 500 3 LYS A 5 -60.51 -140.41
REMARK 500 3 GLU A 7 -84.47 -54.91
REMARK 500 3 LYS A 14 101.17 2.52
REMARK 500 3 VAL A 17 -46.62 -165.83
REMARK 500
REMARK 500 THIS ENTRY HAS 444 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN B OF SYNTHETIC N-TERMINAL
REMARK 800 TAIL
DBREF 1CFA A 1 71 UNP P01031 CO5_HUMAN 679 747
DBREF 1CFA B 72 75 PDB 1CFA 1CFA 72 75
SEQADV 1CFA SER A 27 UNP P01031 CYS 704 CLONING ARTIFACT
SEQRES 1 A 71 MET LEU GLN LYS LYS ILE GLU GLU ILE ALA ALA LYS TYR
SEQRES 2 A 71 LYS HIS SER VAL VAL LYS LYS CYS CYS TYR ASP GLY ALA
SEQRES 3 A 71 SER VAL ASN ASN ASP GLU THR CYS GLU GLN ARG ALA ALA
SEQRES 4 A 71 ARG ILE SER LEU GLY PRO ARG CYS ILE LYS ALA PHE THR
SEQRES 5 A 71 GLU CYS CYS VAL VAL ALA SER GLN LEU ARG ALA ASN ILE
SEQRES 6 A 71 SER HIS LYS ASP MET CYS
SEQRES 1 B 4 CYS LEU GLY DAR
HET DAR B 75 25
HETNAM DAR D-ARGININE
FORMUL 2 DAR C6 H15 N4 O2 1+
HELIX 1 1 LYS A 5 ALA A 11 1 7
HELIX 2 2 VAL A 17 ALA A 26 1 10
HELIX 3 3 CYS A 34 ALA A 38 1 5
HELIX 4 4 CYS A 47 ASN A 64 1 18
SSBOND 1 CYS A 21 CYS A 47 1555 1555 2.01
SSBOND 2 CYS A 22 CYS A 54 1555 1555 2.03
SSBOND 3 CYS A 34 CYS A 55 1555 1555 2.02
SSBOND 4 CYS A 71 CYS B 72 1555 1555 2.02
LINK N DAR B 75 C GLY B 74 1555 1555 1.31
SITE 1 AC1 6 TYR A 13 LYS A 14 VAL A 18 ALA A 50
SITE 2 AC1 6 GLU A 53 CYS A 71
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 25 2 Bytes