Header list of 1jc8.pdb file
Complete list - 27 20 Bytes
HEADER VIRAL PROTEIN 08-JUN-01 1JC8
TITLE SOLUTION STRUCTURE OF LACTAM ANALOGUE (DDAP) OF GP41 600-612 LOOP OF
TITLE 2 HIV
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DDAP: (ACE)IWGDSGKLI(DNP)TTA ANALOGUE OF HIV GP41;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: ATOM OD2 OF ASP 5 IS MISSING DUE TO THE SIDE-CHAIN
COMPND 6 LINK BETWEEN ASP 5 AND DNP 11
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PARENT PEPTIDE (IWGCSGKLICTTA) OCCURS NATURALLY
SOURCE 4 IN HIV GP41 GLYCOPROTEIN.
KEYWDS LACTAM BOND, CYCLIC PEPTIDE, HIV GP41, PEPTIDOMIMETICS., VIRAL
KEYWDS 2 PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR A.PHAN CHAN DU,D.LIMAL,V.SEMETEY,H.DALI,M.JOLIVET,C.DESGRANGES,
AUTHOR 2 M.T.CUNG,J.P.BRIAND,M.C.PETIT,S.MULLER
REVDAT 3 27-OCT-21 1JC8 1 REMARK SEQADV LINK
REVDAT 2 24-FEB-09 1JC8 1 VERSN
REVDAT 1 01-JUL-03 1JC8 0
JRNL AUTH A.P.DU,D.LIMAL,V.SEMETEY,H.DALI,M.JOLIVET,C.DESGRANGES,
JRNL AUTH 2 M.T.CUNG,J.P.BRIAND,M.C.PETIT,S.MULLER
JRNL TITL STRUCTURAL AND IMMUNOLOGICAL CHARACTERISATION OF
JRNL TITL 2 HETEROCLITIC PEPTIDE ANALOGUES CORRESPONDING TO THE 600-612
JRNL TITL 3 REGION OF THE HIV ENVELOPE GP41 GLYCOPROTEIN.
JRNL REF J.MOL.BIOL. V. 323 503 2002
JRNL REFN ISSN 0022-2836
JRNL PMID 12381305
JRNL DOI 10.1016/S0022-2836(02)00701-5
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.6, DYANA 1.5, DISCOVER 3
REMARK 3 AUTHORS : BRUKER GMBH (XWINNMR), GUENTERT P., MUMENTHALER
REMARK 3 C.AND WUETHRICH K. (1997) J. MOL. BIOL. 273, 283-
REMARK 3 298 (DYANA), MSI, SAN DIEGO (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 50 INITIAL RANDOM STRUCTURES WERE
REMARK 3 GENERATED USIN DYANA SOFTWARE, FOLLOWED BY 500PS RESTRAINED
REMARK 3 MINIMIZATION, 35PS MD AND 750PS CONJUGATED GRADIENT EM USING
REMARK 3 DISCOVER MODULE OF MSI SOFTWARE.
REMARK 4
REMARK 4 1JC8 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-JUN-01.
REMARK 100 THE DEPOSITION ID IS D_1000013613.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : ATMOSPHERIC ATM
REMARK 210 SAMPLE CONTENTS : 2MM PEPTIDE IN 500UL SOLVENT
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.6, XEASY 1.2
REMARK 210 METHOD USED : TORSION ANGLES DYNAMICS,
REMARK 210 MOLECULAR DYNAMICS, ENERGY
REMARK 210 MINIMIZATION.
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: CLASSICAL 2D HOMONUCLEAR NMR TECHNIQUES WERE USED.
REMARK 210 DIFFERENT NOESY EXPERIMENTS WITH DIFFERENT MIXING TIMES FROM
REMARK 210 80MS TO 800MS WERE RECORDED IN ORDER TO DETERMINE BEST
REMARK 210 CONDITIONS WITHOUT SPIN DIFFUSION.
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 5 OD2
REMARK 470 SET A 11 O
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 CG ASP A 5 NT SET A 11 1.34
REMARK 500
REMARK 500 REMARK: NULL
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 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 2 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 3 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 4 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 5 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 6 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 7 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 8 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 9 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 10 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 11 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 12 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 13 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 14 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 15 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 16 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 17 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 18 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 19 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 20 ALA A 14 C ALA A 14 OXT 0.141
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 8 -71.97 -157.92
REMARK 500 1 LEU A 9 -77.57 -135.17
REMARK 500 2 LYS A 8 -69.44 -159.00
REMARK 500 2 LEU A 9 -74.38 -141.88
REMARK 500 3 LEU A 9 -71.43 -145.14
REMARK 500 4 LYS A 8 -69.80 -160.40
REMARK 500 4 LEU A 9 -73.34 -142.26
REMARK 500 5 LYS A 8 -73.11 -161.12
REMARK 500 5 LEU A 9 -73.04 -138.85
REMARK 500 6 LYS A 8 -75.78 -159.62
REMARK 500 6 LEU A 9 -73.05 -133.56
REMARK 500 7 LYS A 8 -75.01 -159.92
REMARK 500 7 LEU A 9 -71.93 -133.92
REMARK 500 8 LEU A 9 -69.08 -137.37
REMARK 500 9 LYS A 8 -76.17 -160.16
REMARK 500 9 LEU A 9 -72.79 -134.75
REMARK 500 10 LYS A 8 -70.87 -161.33
REMARK 500 10 LEU A 9 -72.86 -140.83
REMARK 500 11 TRP A 3 -64.48 -90.39
REMARK 500 11 LYS A 8 -70.89 -161.44
REMARK 500 11 LEU A 9 -74.32 -138.62
REMARK 500 12 LYS A 8 -75.12 -158.79
REMARK 500 12 LEU A 9 -72.92 -134.75
REMARK 500 13 LEU A 9 -77.06 -143.86
REMARK 500 14 LYS A 8 -65.69 -145.52
REMARK 500 14 LEU A 9 -69.62 -152.60
REMARK 500 14 THR A 13 79.98 -106.34
REMARK 500 15 LYS A 8 -70.00 -159.60
REMARK 500 15 LEU A 9 -73.76 -139.79
REMARK 500 16 LYS A 8 -68.76 -159.90
REMARK 500 16 LEU A 9 -73.95 -141.99
REMARK 500 17 LYS A 8 -63.29 -158.90
REMARK 500 17 LEU A 9 -74.02 -142.32
REMARK 500 18 LYS A 8 -67.12 -159.69
REMARK 500 18 LEU A 9 -59.70 -144.82
REMARK 500 19 LYS A 8 -71.90 -160.45
REMARK 500 19 LEU A 9 -69.46 -148.02
REMARK 500 20 LYS A 8 -69.55 -161.22
REMARK 500 20 LEU A 9 -67.96 -144.23
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1IM7 RELATED DB: PDB
REMARK 900 1IM7 CONTAINS THE PARENT PEPTIDE
REMARK 900 RELATED ID: 1J8N RELATED DB: PDB
REMARK 900 1J8N CONTAINS A BETA3-SER ANALOGUE PEPTIDE
REMARK 900 RELATED ID: 1J8Z RELATED DB: PDB
REMARK 900 1J8Z CONTAINS A BETA3-CYS ANALOGUE PEPTIDE
REMARK 900 RELATED ID: 1J9V RELATED DB: PDB
REMARK 900 1J9V CONTAINS THE DABD LACTAM ANALOGUE PEPTIDE
REMARK 900 RELATED ID: 1JAA RELATED DB: PDB
REMARK 900 1JAA CONTAINS THE DAPE LACTAM ANALOGUE PEPTIDE.
REMARK 900 RELATED ID: 1JAR RELATED DB: PDB
REMARK 900 1JAR CONTAINS THE DDAB LACTAM ANALOGUE PEPTIDE
DBREF 1JC8 A 2 14 UNP P12488 ENV_HV1BN 591 603
SEQADV 1JC8 ACE A 1 UNP P12488 ACETYLATION
SEQADV 1JC8 ASP A 5 UNP P12488 CYS 594 ENGINEERED MUTATION
SEQADV 1JC8 SET A 11 UNP P12488 CYS 600 ENGINEERED MUTATION
SEQRES 1 A 14 ACE ILE TRP GLY ASP SER GLY LYS LEU ILE SET THR THR
SEQRES 2 A 14 ALA
MODRES 1JC8 SET A 11 SER AMINOSERINE
HET ACE A 1 6
HET SET A 11 11
HETNAM ACE ACETYL GROUP
HETNAM SET AMINOSERINE
FORMUL 1 ACE C2 H4 O
FORMUL 1 SET C3 H8 N2 O2
LINK C ACE A 1 N ILE A 2 1555 1555 1.34
LINK C ILE A 10 N SET A 11 1555 1555 1.35
LINK CB SET A 11 N THR A 12 1555 1555 1.35
CRYST1 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 - 27 20 Bytes