Header list of 1jaa.pdb file
Complete list - 27 20 Bytes
HEADER VIRAL PROTEIN 30-MAY-01 1JAA
TITLE SOLUTION STRUCTURE OF LACTAM ANALOGUE (DAPE) OF HIV GP41 600-612 LOOP.
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DAPE : (ACE)IWG(DAP)SGKLIETTA ANALOGUE OF HIV GP41;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
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, PEPTIDOMIMETICS, GP41, HIV, VIRAL
KEYWDS 2 PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 50
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 1JAA 1 REMARK SEQADV LINK
REVDAT 2 24-FEB-09 1JAA 1 VERSN
REVDAT 1 01-JUL-03 1JAA 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., MUMETHALER
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 RANDOM STRUCTURE WERE
REMARK 3 GENERATD IN DYANA SOFTWARE , FOLLOWED BY 500 PS RESTRAINED
REMARK 3 MINIMIZATION + 35 PS MD IN VACUO AT 300K, 200 PS UNDER NMR
REMARK 3 RESTRAINTS AND 750PS CONJUGATED GRADIENT EM USING THE DISCOVER
REMARK 3 MODULE OF MSI SOFTWARE
REMARK 4
REMARK 4 1JAA 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_1000013556.
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 : AMBIANT
REMARK 210 SAMPLE CONTENTS : 3 MM PEPTIDE IN 500 UL 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 DYNAMICS,
REMARK 210 MOLECULAR DYNAMICS, ENERGY
REMARK 210 MINIMIZATION.
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 50
REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES
REMARK 210 SUBMITTED
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR
REMARK 210 TECHNIQUES. DIFFERENT NOESY EXPERIMENTS , WITH MIXING TIMES FROM
REMARK 210 80 MS TO 800 MS , WERE RECORDED IN ORDER TO DETERMINED THE BEST
REMARK 210 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 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 1-50
REMARK 470 RES CSSEQI ATOMS
REMARK 470 SET A 5 O
REMARK 470 GLU A 11 OE2
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 NT SET A 5 CD GLU 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 0.141
REMARK 500 2 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 3 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 4 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 5 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 6 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 7 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 8 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 9 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 10 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 11 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 12 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 13 ALA A 14 C ALA A 14 OXT 0.140
REMARK 500 14 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 15 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 16 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 17 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 18 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 19 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 20 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 21 ALA A 14 C ALA A 14 OXT 0.140
REMARK 500 22 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 23 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 24 ALA A 14 C ALA A 14 OXT 0.143
REMARK 500 25 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 26 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 27 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 28 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 29 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 30 ALA A 14 C ALA A 14 OXT 0.140
REMARK 500 31 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 32 ALA A 14 C ALA A 14 OXT 0.142
REMARK 500 33 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 34 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 35 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 36 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 37 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 38 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 39 ALA A 14 C ALA A 14 OXT 0.144
REMARK 500 40 ALA A 14 C ALA A 14 OXT 0.141
REMARK 500 41 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 42 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 43 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 44 ALA A 14 C ALA A 14 OXT 0.145
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 0.146
REMARK 500 48 ALA A 14 C ALA A 14 OXT 0.145
REMARK 500 49 ALA A 14 C ALA A 14 OXT 0.146
REMARK 500 50 ALA A 14 C ALA A 14 OXT 0.143
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 8 TRP A 3 CD1 - NE1 - CE2 ANGL. DEV. = -5.5 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 10 81.58 -161.50
REMARK 500 1 THR A 13 -66.52 -125.62
REMARK 500 2 TRP A 3 64.87 -151.72
REMARK 500 2 ILE A 10 73.99 -156.87
REMARK 500 2 GLU A 11 55.78 -153.82
REMARK 500 2 THR A 13 -77.25 -136.82
REMARK 500 3 ILE A 10 81.33 -150.38
REMARK 500 3 GLU A 11 72.71 -150.71
REMARK 500 4 ILE A 10 83.72 -156.91
REMARK 500 4 THR A 13 -76.95 -143.20
REMARK 500 5 ILE A 10 80.74 -151.94
REMARK 500 5 GLU A 11 52.66 -148.51
REMARK 500 5 THR A 13 -84.46 -133.19
REMARK 500 6 ILE A 10 76.79 -151.32
REMARK 500 6 THR A 13 -74.53 -148.37
REMARK 500 7 GLU A 11 61.76 -157.35
REMARK 500 7 THR A 13 -72.04 -135.11
REMARK 500 8 ILE A 10 79.85 -153.05
REMARK 500 8 THR A 13 -76.05 -136.56
REMARK 500 9 ILE A 10 81.31 -151.29
REMARK 500 10 GLU A 11 67.44 -155.26
REMARK 500 11 GLU A 11 36.05 -141.55
REMARK 500 11 THR A 12 74.99 -157.43
REMARK 500 11 THR A 13 -74.12 -139.06
REMARK 500 12 GLU A 11 41.13 -101.17
REMARK 500 12 THR A 12 -73.73 -148.11
REMARK 500 14 ILE A 10 60.31 -118.05
REMARK 500 14 GLU A 11 58.55 -119.00
REMARK 500 14 THR A 12 -77.85 -139.80
REMARK 500 15 GLU A 11 58.88 -102.25
REMARK 500 15 THR A 12 -72.09 -148.23
REMARK 500 16 GLU A 11 55.48 -113.49
REMARK 500 16 THR A 12 -76.05 -151.20
REMARK 500 17 GLU A 11 67.35 -117.44
REMARK 500 17 THR A 12 -73.46 -96.17
REMARK 500 18 ILE A 10 62.29 -117.34
REMARK 500 18 GLU A 11 53.96 -112.01
REMARK 500 18 THR A 12 -75.69 -148.48
REMARK 500 19 TRP A 3 71.10 -110.17
REMARK 500 20 TRP A 3 58.50 -119.24
REMARK 500 20 ILE A 10 70.80 -117.46
REMARK 500 20 GLU A 11 70.69 -114.60
REMARK 500 20 THR A 12 -66.70 -98.23
REMARK 500 21 GLU A 11 53.35 -113.20
REMARK 500 21 THR A 12 -75.98 -148.61
REMARK 500 22 TRP A 3 73.09 -116.38
REMARK 500 22 ILE A 10 76.05 -110.14
REMARK 500 22 GLU A 11 69.74 -101.41
REMARK 500 23 TRP A 3 78.21 -155.67
REMARK 500 23 THR A 12 -70.75 -77.50
REMARK 500
REMARK 500 THIS ENTRY HAS 95 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 RESIDUE ACE A 1
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1IM7 RELATED DB: PDB
REMARK 900 THE 1IM7 PDB ENTRY CONTAINS THE PARENT PEPTIDE.
REMARK 900 RELATED ID: 1J8N RELATED DB: PDB
REMARK 900 THE 1J8N PDB ENTRY CONTAINS THE BETA3-SER ANALOGUE PEPTIDE (HSER)
REMARK 900 RELATED ID: 1J8Z RELATED DB: PDB
REMARK 900 THE 1J8Z PDB ENTRY CONTAINS THE BETA3-CYS ANLOGUE PEPTIDE (HCYS)
REMARK 900 RELATED ID: 1J9V RELATED DB: PDB
REMARK 900 THE 1J9V PDB ENTRY CONTAINS THE LACTAM ANALOGUE DABD.
DBREF 1JAA A 2 14 UNP P12488 ENV_HV1BN 591 603
SEQADV 1JAA ACE A 1 UNP P12488 ACETYLATION
SEQADV 1JAA SET A 5 UNP P12488 CYS 594 ENGINEERED MUTATION
SEQADV 1JAA GLU A 11 UNP P12488 CYS 600 ENGINEERED MUTATION
SEQRES 1 A 14 ACE ILE TRP GLY SET SER GLY LYS LEU ILE GLU THR THR
SEQRES 2 A 14 ALA
MODRES 1JAA SET A 5 SER AMINOSERINE
HET ACE A 1 6
HET SET A 5 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 GLY A 4 N SET A 5 1555 1555 1.35
LINK CB SET A 5 N SER A 6 1555 1555 1.35
SITE 1 AC1 1 GLU A 11
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