Header list of 2bdo.pdb file
Complete list - r 25 2 Bytes
HEADER BIOTIN 03-MAR-99 2BDO
TITLE SOLUTION STRUCTURE OF HOLO-BIOTINYL DOMAIN FROM ACETYL COENZYME A
TITLE 2 CARBOXYLASE OF ESCHERICHIA COLI DETERMINED BY TRIPLE-RESONANCE NMR
TITLE 3 SPECTROSCOPY
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEIN (ACETYL-COA CARBOXYLASE);
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: BIOTINYL DOMAIN, RESIDUES 77 - 156;
COMPND 5 SYNONYM: HOLO BIOTINYL DOMAIN;
COMPND 6 EC: 6.4.1.2;
COMPND 7 ENGINEERED: YES;
COMPND 8 OTHER_DETAILS: BIOTINYL DOMAIN MADE BY EXPRESSING BIOTIN DOMAIN
COMPND 9 SUBGENE IN A STRAIN IN WHICH BIOTIN PROTEIN LIGASE IS ALSO EXPRESSED,
COMPND 10 LEADING TO PARTIAL BIOTINYLATION IN VIVO
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 469008;
SOURCE 4 STRAIN: BL21(DE3);
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_PLASMID: PTM53
KEYWDS BIOTIN, BIOTINYL DOMAIN, ACETYL COA CARBOXYLASE, SWINGING ARM, NMR
KEYWDS 2 SPECTROSCOPY, PROTEIN STRUCTURE
EXPDTA SOLUTION NMR
NUMMDL 23
AUTHOR E.L.ROBERTS,N.SHU,M.J.HOWARD,R.W.BROADHURST,A.CHAPMAN-SMITH,
AUTHOR 2 J.C.WALLACE,T.MORRIS,J.E.CRONAN,R.N.PERHAM
REVDAT 4 13-JUL-11 2BDO 1 VERSN
REVDAT 3 24-FEB-09 2BDO 1 VERSN
REVDAT 2 01-APR-03 2BDO 1 JRNL
REVDAT 1 27-APR-99 2BDO 0
JRNL AUTH E.L.ROBERTS,N.SHU,M.J.HOWARD,R.W.BROADHURST,A.CHAPMAN-SMITH,
JRNL AUTH 2 J.C.WALLACE,T.MORRIS,J.E.CRONAN JR.,R.N.PERHAM
JRNL TITL SOLUTION STRUCTURES OF APO AND HOLO BIOTINYL DOMAINS FROM
JRNL TITL 2 ACETYL COENZYME A CARBOXYLASE OF ESCHERICHIA COLI DETERMINED
JRNL TITL 3 BY TRIPLE-RESONANCE NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY.
JRNL REF BIOCHEMISTRY V. 38 5045 1999
JRNL REFN ISSN 0006-2960
JRNL PMID 10213607
JRNL DOI 10.1021/BI982466O
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE.
REMARK 4
REMARK 4 2BDO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-MAR-99.
REMARK 100 THE RCSB ID CODE IS RCSB000580.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 6.8
REMARK 210 IONIC STRENGTH : 20MM SODIUM PHOSPHATE
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; NOESY; 15N-1H-HSQC;
REMARK 210 HNHA; HNHB; 15N-NOESY-HMQC; 15N-
REMARK 210 TOCSY-HMQC; HNCACB; 13C-NOESY-
REMARK 210 HSQC; HCCH-TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AM500; AMX600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : AZARA, ANSIG, XPLOR
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 40
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 23
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 SPECTROSCOPY ON 13C, 15N-LABELED PROTEIN
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 SER A 85 O GLU A 150 1.49
REMARK 500 H THR A 90 O VAL A 118 1.55
REMARK 500 O CYS A 116 H ILE A 127 1.56
REMARK 500 O MET A 124 H GLN A 126 1.56
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 PRO A 95 -138.79 -56.31
REMARK 500 1 SER A 96 105.01 -29.96
REMARK 500 1 PRO A 97 -31.15 -31.48
REMARK 500 1 ASP A 98 42.79 -95.77
REMARK 500 1 ALA A 99 -161.81 -110.49
REMARK 500 1 ALA A 101 137.57 59.31
REMARK 500 1 PHE A 102 -167.68 -73.67
REMARK 500 1 ILE A 103 91.98 -68.37
REMARK 500 1 VAL A 111 104.89 -37.31
REMARK 500 1 LEU A 115 -72.79 -135.52
REMARK 500 1 LYS A 122 56.86 70.37
REMARK 500 1 ASN A 125 60.61 -65.65
REMARK 500 1 SER A 132 164.53 53.42
REMARK 500 1 ALA A 137 -176.03 -177.86
REMARK 500 1 GLU A 141 90.78 66.32
REMARK 500 1 SER A 142 164.42 -40.65
REMARK 500 1 ASP A 149 65.43 66.34
REMARK 500 1 PRO A 151 80.83 -54.57
REMARK 500 2 SER A 96 129.46 158.54
REMARK 500 2 PRO A 97 81.59 -49.52
REMARK 500 2 ASP A 98 53.55 90.16
REMARK 500 2 ALA A 99 -155.60 -98.94
REMARK 500 2 ALA A 101 124.93 56.83
REMARK 500 2 PHE A 102 -169.41 -56.98
REMARK 500 2 VAL A 111 101.82 -37.09
REMARK 500 2 THR A 114 154.56 -33.83
REMARK 500 2 LEU A 115 -76.05 -117.44
REMARK 500 2 GLU A 119 57.98 36.02
REMARK 500 2 MET A 121 30.03 -170.65
REMARK 500 2 ASN A 125 80.11 -59.05
REMARK 500 2 ALA A 129 105.51 -38.04
REMARK 500 2 SER A 132 -175.06 -60.51
REMARK 500 2 ALA A 137 -174.77 179.08
REMARK 500 2 GLU A 141 98.88 85.07
REMARK 500 2 SER A 142 159.94 -37.22
REMARK 500 2 GLU A 147 89.28 -155.93
REMARK 500 2 PHE A 148 129.84 57.70
REMARK 500 2 ASP A 149 78.98 34.75
REMARK 500 2 PRO A 151 88.50 -48.49
REMARK 500 3 HIS A 81 -167.16 -171.81
REMARK 500 3 ARG A 93 -44.72 -133.35
REMARK 500 3 SER A 96 123.12 157.61
REMARK 500 3 PRO A 97 -19.90 -49.55
REMARK 500 3 ALA A 99 -162.67 -116.66
REMARK 500 3 ALA A 101 125.64 57.01
REMARK 500 3 PHE A 102 -164.59 -54.01
REMARK 500 3 ILE A 103 66.48 -69.09
REMARK 500 3 GLU A 104 -172.35 -68.38
REMARK 500 3 VAL A 111 94.68 -47.20
REMARK 500 3 LEU A 115 -72.94 -134.87
REMARK 500
REMARK 500 THIS ENTRY HAS 501 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 610
REMARK 610 MISSING HETEROATOM
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 610 I=INSERTION CODE):
REMARK 610 M RES C SSEQI
REMARK 610 1 BTN A 222
REMARK 610 2 BTN A 222
REMARK 610 3 BTN A 222
REMARK 610 4 BTN A 222
REMARK 610 5 BTN A 222
REMARK 610 6 BTN A 222
REMARK 610 7 BTN A 222
REMARK 610 8 BTN A 222
REMARK 610 9 BTN A 222
REMARK 610 10 BTN A 222
REMARK 610 11 BTN A 222
REMARK 610 12 BTN A 222
REMARK 610 13 BTN A 222
REMARK 610 14 BTN A 222
REMARK 610 15 BTN A 222
REMARK 610 16 BTN A 222
REMARK 610 17 BTN A 222
REMARK 610 18 BTN A 222
REMARK 610 19 BTN A 222
REMARK 610 20 BTN A 222
REMARK 610 21 BTN A 222
REMARK 610 22 BTN A 222
REMARK 610 23 BTN A 222
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BTN A 222
DBREF 2BDO A 77 156 UNP P0ABD8 BCCP_ECOLI 77 156
SEQRES 1 A 80 GLU ILE SER GLY HIS ILE VAL ARG SER PRO MET VAL GLY
SEQRES 2 A 80 THR PHE TYR ARG THR PRO SER PRO ASP ALA LYS ALA PHE
SEQRES 3 A 80 ILE GLU VAL GLY GLN LYS VAL ASN VAL GLY ASP THR LEU
SEQRES 4 A 80 CYS ILE VAL GLU ALA MET LYS MET MET ASN GLN ILE GLU
SEQRES 5 A 80 ALA ASP LYS SER GLY THR VAL LYS ALA ILE LEU VAL GLU
SEQRES 6 A 80 SER GLY GLN PRO VAL GLU PHE ASP GLU PRO LEU VAL VAL
SEQRES 7 A 80 ILE GLU
HET BTN A 222 30
HETNAM BTN BIOTIN
FORMUL 2 BTN C10 H16 N2 O3 S
SHEET 1 A 2 HIS A 81 ARG A 84 0
SHEET 2 A 2 PRO A 151 ILE A 155 -1 N ILE A 155 O HIS A 81
SHEET 1 B 2 ASP A 113 CYS A 116 0
SHEET 2 B 2 ILE A 127 ALA A 129 -1 N ALA A 129 O ASP A 113
LINK C11 BTN A 222 NZ LYS A 122 1555 1555 1.33
SITE 1 AC1 6 TYR A 92 THR A 94 PRO A 95 SER A 96
SITE 2 AC1 6 GLU A 119 LYS A 122
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 25 2 Bytes