Header list of 2fva.pdb file
Complete list - r 9 2 Bytes
HEADER BIOSYNTHETIC PROTEIN 30-JAN-06 2FVA
TITLE STRUCTURE OF 18:0-ACP WITH DOCKED FATTY ACID
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ACYL CARRIER PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: SPINACIA OLERACEA;
SOURCE 3 ORGANISM_COMMON: SPINACH;
SOURCE 4 ORGANISM_TAXID: 3562;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PSACP-2T
KEYWDS 4-HELIX BUNDLE, BIOSYNTHETIC PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR G.A.ZORNETZER,B.G.FOX,J.L.MARKLEY
REVDAT 4 09-MAR-22 2FVA 1 REMARK LINK
REVDAT 3 24-FEB-09 2FVA 1 VERSN
REVDAT 2 02-MAY-06 2FVA 1 JRNL
REVDAT 1 11-APR-06 2FVA 0
JRNL AUTH G.A.ZORNETZER,B.G.FOX,J.L.MARKLEY
JRNL TITL SOLUTION STRUCTURES OF SPINACH ACYL CARRIER PROTEIN WITH
JRNL TITL 2 DECANOATE AND STEARATE
JRNL REF BIOCHEMISTRY V. 45 5217 2006
JRNL REFN ISSN 0006-2960
JRNL PMID 16618110
JRNL DOI 10.1021/BI052062D
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CYANA 2.1, XPLOR-NIH 2.12
REMARK 3 AUTHORS : C.D.SCHWIETERS,J.J.KUSZEWSKI,N.TJANDRA,G.M.CLORE
REMARK 3 (XPLOR-NIH)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: USED CYANA FOR INITIAL STRUCTURE
REMARK 3 GENERATION. DOCKING OF THE FATTY ACID (WITH RAMACHANDRAN
REMARK 3 DATABASE POTENTIALS) WAS PERFORMED IN XPLOR-NIH 2.0.12
REMARK 4
REMARK 4 2FVA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-FEB-06.
REMARK 100 THE DEPOSITION ID IS D_1000036354.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 287; 287
REMARK 210 PH : 6.1; 6.1
REMARK 210 IONIC STRENGTH : 100 MM NACL; 100 MM NACL
REMARK 210 PRESSURE : 1 ATM; 1 ATM
REMARK 210 SAMPLE CONTENTS : 2 MM PROTEIN, 10 MM MES PH 6.1,
REMARK 210 100 MM NACL, 95% H2O / 5% D2O; 2
REMARK 210 MM PROTEIN, 10 MM MES PH 6.1,
REMARK 210 100 MM NACL, 100% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; 3D_13C
REMARK 210 -SEPARATED_NOESY; F1 FILTERED
REMARK 210 NOESY-15N HSQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : DMX; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.6, VNMR 6.1, NMRPIPE,
REMARK 210 SPARKY 3.111
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS FOLLOWED
REMARK 210 BY TORSION ANGLE DYNAMICS WITH
REMARK 210 AMBIGUOUS RESTRAINTS, NOESY
REMARK 210 RESTRAINTS, AND RAMACHANDRAN
REMARK 210 DATABASE POTENTIALS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH LOWEST ENERGY
REMARK 210 WHOSE FATTY ACIDS FORM A ALIGNED
REMARK 210 CLUSTER
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 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 H LYS A 2 OE2 GLU A 75 1.38
REMARK 500 O GLY A 76 H LYS A 80 1.49
REMARK 500 O GLY A 35 H ASP A 37 1.50
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 ALA A 18 83.72 55.96
REMARK 500 1 LEU A 19 -168.67 -129.63
REMARK 500 1 ALA A 21 -71.64 -82.48
REMARK 500 1 GLU A 30 151.61 -41.21
REMARK 500 1 ALA A 36 -43.63 66.49
REMARK 500 1 ILE A 54 -162.11 -104.12
REMARK 500 1 ALA A 61 44.87 -104.45
REMARK 500 1 SER A 65 -169.99 -60.28
REMARK 500 1 THR A 66 -170.99 -48.76
REMARK 500 1 LYS A 80 -125.26 -87.11
REMARK 500 1 LYS A 81 -85.48 -152.45
REMARK 500 2 ALA A 18 76.90 79.13
REMARK 500 2 ALA A 21 -72.45 -89.20
REMARK 500 2 GLU A 30 117.81 58.21
REMARK 500 2 LEU A 39 -104.37 56.09
REMARK 500 2 ILE A 54 -166.84 -106.38
REMARK 500 2 GLN A 62 -71.16 -69.55
REMARK 500 2 SER A 65 -170.19 -63.76
REMARK 500 2 THR A 66 -173.56 -43.75
REMARK 500 2 LYS A 80 -32.15 -31.74
REMARK 500 3 ALA A 18 82.38 52.88
REMARK 500 3 PHE A 31 -170.25 -51.53
REMARK 500 3 LYS A 33 73.47 -162.91
REMARK 500 3 ILE A 54 -163.63 -116.27
REMARK 500 3 ALA A 61 51.56 -109.51
REMARK 500 3 SER A 65 -171.22 -57.35
REMARK 500 3 THR A 66 -171.05 -50.08
REMARK 500 3 LYS A 80 -19.28 -38.70
REMARK 500 4 ALA A 21 -70.27 -83.80
REMARK 500 4 GLU A 30 158.84 57.80
REMARK 500 4 ILE A 54 -158.63 -108.75
REMARK 500 4 ALA A 61 48.22 -108.29
REMARK 500 4 SER A 65 -173.00 -67.04
REMARK 500 4 THR A 66 -172.48 -46.32
REMARK 500 4 GLU A 79 -61.88 -103.98
REMARK 500 4 LYS A 80 24.99 29.02
REMARK 500 5 ALA A 21 -77.79 -89.50
REMARK 500 5 GLU A 30 138.15 60.24
REMARK 500 5 SER A 65 -169.40 -62.41
REMARK 500 5 THR A 66 -173.92 -46.97
REMARK 500 5 LYS A 81 81.94 46.06
REMARK 500 6 ALA A 18 52.92 81.06
REMARK 500 6 LEU A 19 -167.52 -113.00
REMARK 500 6 ALA A 21 -79.67 -85.22
REMARK 500 6 GLU A 30 155.36 -41.05
REMARK 500 6 ASP A 40 -32.48 -177.33
REMARK 500 6 ILE A 54 -163.24 -118.02
REMARK 500 6 SER A 65 -169.96 -59.32
REMARK 500 6 THR A 66 -172.90 -50.49
REMARK 500 6 LYS A 80 -20.65 -171.97
REMARK 500
REMARK 500 THIS ENTRY HAS 164 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 PNS A 101
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE STE A 102
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 2AVA RELATED DB: PDB
REMARK 900 STRUCTURE ENTRY WITHOUT FATTY ACID
REMARK 900 RELATED ID: 6390 RELATED DB: BMRB
REMARK 900 NMR ASSIGNMENTS FOR 18:0-ACP
REMARK 900 RELATED ID: 2FVE RELATED DB: PDB
REMARK 900 RELATED ID: 2FVF RELATED DB: PDB
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 THE SEQUENCE OF THE PROTEIN HAS 100% MATCH
REMARK 999 WITH THE SEQUENCE FROM GB ENTRY CAA31207
REMARK 999 (ACP-I POLYPEPTIDE, SYNTHETIC CONSTRUCT).
DBREF 2FVA A 1 82 UNP P07854 ACP1_SPIOL 57 138
SEQRES 1 A 82 ALA LYS LYS GLU THR ILE ASP LYS VAL SER ASP ILE VAL
SEQRES 2 A 82 LYS GLU LYS LEU ALA LEU GLY ALA ASP VAL VAL VAL THR
SEQRES 3 A 82 ALA ASP SER GLU PHE SER LYS LEU GLY ALA ASP SER LEU
SEQRES 4 A 82 ASP THR VAL GLU ILE VAL MET ASN LEU GLU GLU GLU PHE
SEQRES 5 A 82 GLY ILE ASN VAL ASP GLU ASP LYS ALA GLN ASP ILE SER
SEQRES 6 A 82 THR ILE GLN GLN ALA ALA ASP VAL ILE GLU GLY LEU LEU
SEQRES 7 A 82 GLU LYS LYS ALA
HET PNS A 101 42
HET STE A 102 54
HETNAM PNS 4'-PHOSPHOPANTETHEINE
HETNAM STE STEARIC ACID
FORMUL 2 PNS C11 H23 N2 O7 P S
FORMUL 3 STE C18 H36 O2
HELIX 1 1 LYS A 2 ALA A 18 1 17
HELIX 2 2 ASP A 40 GLY A 53 1 14
HELIX 3 3 THR A 66 LYS A 80 1 15
LINK CB SER A 38 O23 PNS A 101 1555 1555 1.42
LINK S44 PNS A 101 C1 STE A 102 1555 1555 1.74
SITE 1 AC1 5 LYS A 16 ALA A 36 SER A 38 ASP A 40
SITE 2 AC1 5 STE A 102
SITE 1 AC2 8 GLY A 35 SER A 38 ASP A 40 THR A 41
SITE 2 AC2 8 LEU A 48 VAL A 56 ILE A 74 PNS A 101
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 9 2 Bytes