Header list of 1jar.pdb file
Complete list - 27 20 Bytes
HEADER VIRAL PROTEIN 31-MAY-01 1JAR
TITLE SOLUTION STRUCTURE OF LACTAM ANALOGUE (DDAB)OF HIV GP41 600-612 LOOP.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DDAB: (ACE)IWGDSGKLI(DAB)TTA ANALOGUE OF HIV GP41;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1
KEYWDS LACTAM BOND, CYCLIC PEPTIDE, HIV GP41, PEPTIDOMIMETICS., VIRAL
KEYWDS 2 PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 49
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 1JAR 1 REMARK SEQADV LINK
REVDAT 2 24-FEB-09 1JAR 1 VERSN
REVDAT 1 01-JUL-03 1JAR 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), MOLECULAR SIMULATION INC. SAN DIEGO
REMARK 3 (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 50 INITIAL RADOM STRUCTURE ARE
REMARK 3 GENERATED USING DYANA SOFTWARE.FOLLOWED BY 500 PS RESTRAINED
REMARK 3 MINIMIZATION. FOLLOWED BY 750 PS CONJUGATED GRADIENT EM USING
REMARK 3 THE DISCOVER MODULE OF MSI SOFTWARE.
REMARK 4
REMARK 4 1JAR 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_1000013563.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NONE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 4MM PEPTIDE IN 500UL DMSO-D6
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 ANGLE DYNALMICS,
REMARK 210 MOLECULAR DYNANMICS, ENERGY
REMARK 210 MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 49
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS CALCULATED USING STANDARD 2D HOMONUCLEAR
REMARK 210 TECHNIQUES. DIFFERENT NOSY EXPERIMENTS WERE RECORDED IN ORDER TO
REMARK 210 DETERMINED THE BEST CONDITIONS AVOIDING 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 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 0.143
REMARK 500 2 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 3 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 4 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 5 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 6 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 7 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 8 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 9 ALA A 14 C ALA A 14 OXT 0.147
REMARK 500 10 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 11 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 12 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 13 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 14 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 15 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 16 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 17 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 18 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 19 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 20 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 21 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 22 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 23 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 24 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 25 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 26 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 27 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 28 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 29 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 30 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 31 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 32 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 33 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 34 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 35 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 36 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 37 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 38 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 39 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 40 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 41 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 42 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 43 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 44 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 45 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 46 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 47 ALA A 14 C ALA A 14 OXT 0.147
REMARK 500 48 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 49 ALA A 14 C ALA A 14 OXT 0.144
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 THR A 12 -85.21 -72.69
REMARK 500 2 THR A 13 -73.70 -124.50
REMARK 500 7 THR A 13 -69.90 -91.55
REMARK 500 12 ILE A 10 82.02 -158.28
REMARK 500 15 TRP A 3 68.49 -112.32
REMARK 500 19 ILE A 10 83.68 -154.11
REMARK 500 20 SER A 6 85.72 -158.93
REMARK 500 20 ILE A 10 86.40 -152.46
REMARK 500 22 TRP A 3 50.80 -114.01
REMARK 500 22 ILE A 10 86.09 -156.40
REMARK 500 23 SER A 6 85.84 -156.24
REMARK 500 30 ILE A 10 70.52 -163.59
REMARK 500 31 ILE A 10 70.19 -163.23
REMARK 500 32 ILE A 10 69.93 -161.66
REMARK 500 33 ILE A 10 68.88 -160.61
REMARK 500 34 ILE A 10 70.57 -164.74
REMARK 500 35 ILE A 10 70.78 -162.41
REMARK 500 36 ILE A 10 67.77 -160.03
REMARK 500 37 ILE A 10 67.93 -161.85
REMARK 500 38 ILE A 10 72.26 -154.40
REMARK 500 39 ILE A 10 81.67 -160.40
REMARK 500 40 ILE A 10 80.08 -161.34
REMARK 500 41 ILE A 10 74.14 -158.12
REMARK 500 42 ILE A 10 68.41 -163.07
REMARK 500 43 ILE A 10 75.33 -151.54
REMARK 500 43 DAB A 11 61.24 -104.22
REMARK 500 45 ILE A 10 55.61 -145.05
REMARK 500 46 ILE A 10 73.12 -161.25
REMARK 500 47 ILE A 10 75.44 -159.09
REMARK 500 47 DAB A 11 52.81 -105.06
REMARK 500 48 ILE A 10 77.99 -151.42
REMARK 500 48 DAB A 11 69.67 -115.52
REMARK 500 49 ILE A 10 77.18 -162.07
REMARK 500 49 DAB A 11 71.59 -112.14
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1IM7 RELATED DB: PDB
REMARK 900 THE 1IM7 ENTRY CONTAINS THE PARENT PEPTIDE.
REMARK 900 RELATED ID: 1J8N RELATED DB: PDB
REMARK 900 THE 1J8N ENTRY CONTAINS THE BETA3-SER CONTAING ANALOGUE (HSER)
REMARK 900 RELATED ID: 1J8Z RELATED DB: PDB
REMARK 900 THE 1J8Z ENTRY CONTAINS THE BETA3-CYS CONTAING ANALOGUE PEPTIDE
REMARK 900 (HCYS)
REMARK 900 RELATED ID: 1J9V RELATED DB: PDB
REMARK 900 THE 1J9V ENTRY CONTAINS THE LACTAM ANALOGUE DABD
REMARK 900 RELATED ID: 1JAA RELATED DB: PDB
REMARK 900 THE 1JAA ENTRY CONTAINS THE LACTAM ANALOGUE DAPE
DBREF 1JAR A 2 14 UNP P12488 ENV_HV1BN 591 603
SEQADV 1JAR ACE A 1 UNP P12488 ACETYLATION
SEQADV 1JAR ASP A 5 UNP P12488 CYS 594 ENGINEERED MUTATION
SEQADV 1JAR DAB A 11 UNP P12488 CYS 600 ENGINEERED MUTATION
SEQRES 1 A 14 ACE ILE TRP GLY ASP SER GLY LYS LEU ILE DAB THR THR
SEQRES 2 A 14 ALA
MODRES 1JAR DAB A 11 ALA 2,4-DIAMINOBUTYRIC ACID
HET ACE A 1 6
HET DAB A 11 14
HETNAM ACE ACETYL GROUP
HETNAM DAB 2,4-DIAMINOBUTYRIC ACID
FORMUL 1 ACE C2 H4 O
FORMUL 1 DAB C4 H10 N2 O2
LINK C ACE A 1 N ILE A 2 1555 1555 1.34
LINK CG ASP A 5 ND DAB A 11 1555 1555 1.34
LINK C ILE A 10 N DAB A 11 1555 1555 1.35
LINK C DAB A 11 N THR A 12 1555 1555 1.36
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