Header list of 1rpc.pdb file
Complete list - 25 20 Bytes
HEADER REPLICATION INHIBITOR 31-AUG-93 1RPC
TITLE SOLUTION STRUCTURE OF RP 71955, A NEW 21 AMINO ACID TRICYCLIC PEPTIDE
TITLE 2 ACTIVE AGAINST HIV-1 VIRUS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: TRICYCLIC PEPTIDE RP 71955;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ACTINOMYCETE SP9440;
SOURCE 3 ORGANISM_TAXID: 66694
KEYWDS HIV REPLICATION INHIBITOR, REPLICATION INHIBITOR
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR D.FRECHET,J.D.GUITTON,F.HERMAN,D.FAUCHER,G.HELYNCK,B.MONEGIER DU
AUTHOR 2 SORBIER,J.P.RIDOUX,E.JAMES-SURCOUF,M.VUILHORGNE
REVDAT 5 13-JUL-11 1RPC 1 VERSN
REVDAT 4 24-FEB-09 1RPC 1 VERSN
REVDAT 3 01-APR-03 1RPC 1 JRNL
REVDAT 2 30-APR-94 1RPC 1 REMARK
REVDAT 1 31-JAN-94 1RPC 0
JRNL AUTH D.FRECHET,J.D.GUITTON,F.HERMAN,D.FAUCHER,G.HELYNCK,
JRNL AUTH 2 B.MONEGIER DU SORBIER,J.P.RIDOUX,E.JAMES-SURCOUF,
JRNL AUTH 3 M.VUILHORGNE
JRNL TITL SOLUTION STRUCTURE OF RP 71955, A NEW 21 AMINO ACID
JRNL TITL 2 TRICYCLIC PEPTIDE ACTIVE AGAINST HIV-1 VIRUS.
JRNL REF BIOCHEMISTRY V. 33 42 1994
JRNL REFN ISSN 0006-2960
JRNL PMID 8286361
JRNL DOI 10.1021/BI00167A006
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DIANA, DISCOVER
REMARK 3 AUTHORS : GUNTERT,WUTHRICH (DIANA), BIOSYM TECHNOLOGIES INC.
REMARK 3 (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1RPC 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) : NULL
REMARK 210 PH : NULL
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: 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 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME;
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 470 MODELS 1-20
REMARK 470 RES CSSEQI ATOMS
REMARK 470 ASP A 9 OD2
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 1 TRP A 21 C TRP A 21 OXT 0.142
REMARK 500 2 TRP A 21 C TRP A 21 OXT 0.142
REMARK 500 3 TRP A 21 C TRP A 21 OXT 0.143
REMARK 500 4 TRP A 21 C TRP A 21 OXT 0.143
REMARK 500 5 TRP A 21 C TRP A 21 OXT 0.139
REMARK 500 6 TRP A 21 C TRP A 21 OXT 0.140
REMARK 500 7 TRP A 21 C TRP A 21 OXT 0.137
REMARK 500 8 TRP A 21 C TRP A 21 OXT 0.139
REMARK 500 9 TRP A 21 C TRP A 21 OXT 0.133
REMARK 500 10 TRP A 21 C TRP A 21 OXT 0.132
REMARK 500 11 TRP A 21 C TRP A 21 OXT 0.142
REMARK 500 12 TRP A 21 C TRP A 21 OXT 0.140
REMARK 500 13 TRP A 21 C TRP A 21 OXT 0.142
REMARK 500 14 TRP A 21 C TRP A 21 OXT 0.143
REMARK 500 15 TRP A 21 C TRP A 21 OXT 0.137
REMARK 500 16 TRP A 21 C TRP A 21 OXT 0.136
REMARK 500 17 TRP A 21 C TRP A 21 OXT 0.136
REMARK 500 18 TRP A 21 C TRP A 21 OXT 0.134
REMARK 500 19 TRP A 21 C TRP A 21 OXT 0.141
REMARK 500 20 TRP A 21 C TRP A 21 OXT 0.142
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 12 TRP A 21 CD1 - NE1 - CE2 ANGL. DEV. = -5.4 DEGREES
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 ILE A 4 -52.10 -131.86
REMARK 500 1 CYS A 7 -122.80 -159.23
REMARK 500 1 ASP A 9 -63.21 -91.01
REMARK 500 1 ALA A 11 75.24 38.79
REMARK 500 2 ILE A 4 -59.13 -129.48
REMARK 500 2 SER A 6 51.23 -110.74
REMARK 500 2 ASP A 9 -72.34 -71.54
REMARK 500 2 ALA A 11 82.72 47.79
REMARK 500 3 ILE A 4 -54.94 -131.25
REMARK 500 3 ALA A 11 105.64 -45.46
REMARK 500 4 ILE A 4 -56.91 -132.53
REMARK 500 4 SER A 6 55.13 -105.99
REMARK 500 4 CYS A 7 140.62 -178.15
REMARK 500 4 ALA A 11 105.81 -45.08
REMARK 500 5 ILE A 4 -56.66 -132.07
REMARK 500 5 SER A 6 56.23 -114.24
REMARK 500 5 CYS A 7 -129.38 -164.59
REMARK 500 5 ASP A 9 -73.54 -91.90
REMARK 500 5 ALA A 11 80.90 47.22
REMARK 500 6 ILE A 4 -53.39 -133.19
REMARK 500 6 SER A 6 50.09 -115.82
REMARK 500 6 CYS A 7 -124.26 -160.53
REMARK 500 6 ALA A 11 106.29 -48.85
REMARK 500 7 CYS A 7 -130.82 -164.49
REMARK 500 7 ALA A 11 75.50 36.38
REMARK 500 8 ILE A 4 -53.97 -131.53
REMARK 500 8 CYS A 7 -120.21 -162.68
REMARK 500 8 ALA A 11 77.86 47.90
REMARK 500 9 LEU A 2 -161.89 -110.42
REMARK 500 9 ILE A 4 -53.86 -133.70
REMARK 500 9 SER A 6 54.01 -114.68
REMARK 500 9 ALA A 11 74.87 11.19
REMARK 500 10 ILE A 4 -53.45 -132.86
REMARK 500 10 SER A 6 44.77 -99.47
REMARK 500 10 ASP A 9 -70.03 -76.14
REMARK 500 11 ILE A 4 -53.11 -133.70
REMARK 500 11 SER A 6 55.73 -114.63
REMARK 500 11 CYS A 7 -129.05 -162.92
REMARK 500 12 ILE A 4 -54.07 -133.11
REMARK 500 12 SER A 6 53.06 -115.21
REMARK 500 12 ALA A 11 79.08 41.70
REMARK 500 13 ILE A 4 -52.91 -133.50
REMARK 500 13 SER A 6 50.41 -119.82
REMARK 500 13 CYS A 7 -129.31 -157.25
REMARK 500 13 ALA A 11 106.80 -47.85
REMARK 500 14 ILE A 4 -54.75 -131.54
REMARK 500 14 ASP A 9 -80.86 -80.68
REMARK 500 14 ALA A 11 7.56 57.65
REMARK 500 14 CYS A 13 -64.68 -156.84
REMARK 500 15 ILE A 4 -55.23 -133.58
REMARK 500
REMARK 500 THIS ENTRY HAS 73 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CHIRAL CENTERS
REMARK 500
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
REMARK 500
REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS
REMARK 500 5 TRP A 21 23.8 L L OUTSIDE RANGE
REMARK 500 7 TRP A 21 23.3 L L OUTSIDE RANGE
REMARK 500 8 TRP A 21 23.7 L L OUTSIDE RANGE
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1RPB RELATED DB: PDB
DBREF 1RPC A 1 21 UNP P37046 RP71_STRS9 1 21
SEQADV 1RPC ASP A 9 UNP P37046 ASN 9 CONFLICT
SEQRES 1 A 21 CYS LEU GLY ILE GLY SER CYS ASN ASP PHE ALA GLY CYS
SEQRES 2 A 21 GLY TYR ALA VAL VAL CYS PHE TRP
SSBOND 1 CYS A 1 CYS A 13 1555 1555 2.00
SSBOND 2 CYS A 7 CYS A 19 1555 1555 2.00
LINK N CYS A 1 CG ASP A 9 1555 1555 1.34
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 - 25 20 Bytes