Header list of 1k8o.pdb file
Complete list - c 21 2 Bytes
HEADER TRANSFERASE 24-OCT-01 1K8O
TITLE SOLUTION STRUCTURE OF THE LIPOIC ACID-BEARING DOMAIN OF THE E2
TITLE 2 COMPONENT OF HUMAN, MITOCHONDRIAL BRANCHED-CHAIN ALPHA-KETOACID
TITLE 3 DEHYDROGENASE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: E2 COMPONENT OF BRANCHED-CHAIN ALPHA-KETOACID
COMPND 3 DEHYDROGENASE;
COMPND 4 CHAIN: A;
COMPND 5 FRAGMENT: LIPOIC ACID-BEARING DOMAIN;
COMPND 6 SYNONYM: DIHYDROLIPOAMIDE BRANCHED CHAIN TRANSACYLASE;
COMPND 7 EC: 2.3.1.-;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET28B
KEYWDS LIPOYL ACID BEARING, HUMAN BCKD, EXPERIMENTAL NMR DATA, TRANSFERASE
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR C.-F.CHANG,H.-T.CHOU,J.L.CHUANG,D.T.CHUANG,T.-H.HUANG
REVDAT 6 21-DEC-22 1K8O 1 REMARK SEQADV
REVDAT 5 25-MAY-16 1K8O 1 COMPND
REVDAT 4 24-FEB-09 1K8O 1 VERSN
REVDAT 3 01-APR-03 1K8O 1 JRNL
REVDAT 2 04-DEC-02 1K8O 1 REMARK
REVDAT 1 14-NOV-01 1K8O 0
JRNL AUTH C.-F.CHANG,H.-T.CHOU,J.L.CHUANG,D.T.CHUANG,T.-H.HUANG
JRNL TITL SOLUTION STRUCTURE AND DYNAMICS OF THE LIPOIC ACID-BEARING
JRNL TITL 2 DOMAIN OF HUMAN MITOCHONDRIAL BRANCHED-CHAIN ALPHA-KETO ACID
JRNL TITL 3 DEHYDROGENASE COMPLEX
JRNL REF J.BIOL.CHEM. V. 277 15865 2002
JRNL REFN ISSN 0021-9258
JRNL PMID 11839747
JRNL DOI 10.1074/JBC.M110952200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.0, ARIA 1.0
REMARK 3 AUTHORS : BRUKER (XWINNMR), NILGES ET AL. (ARIA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1K8O COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 29-OCT-01.
REMARK 100 THE DEPOSITION ID IS D_1000014698.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310; 310
REMARK 210 PH : 7.5; 7.5
REMARK 210 IONIC STRENGTH : 100MM NACL; 100MM NACL
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM PROTEIN U-15N; 50MM
REMARK 210 PHOSPHATE BUFFER, PH7.5, 100MM
REMARK 210 NACL, 0.02% (W/V) NAN3; 2MM
REMARK 210 PROTEIN U-15N,13C; 50MM
REMARK 210 PHOSPHATE BUFFER, PH7.5, 100MM
REMARK 210 NACL, 0.02% (W/V) NAN3
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; HNHA;
REMARK 210 3D_13C-SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE; AMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.0, AURELIA 2.0.6, ARIA
REMARK 210 1.0
REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED
REMARK 210 ANNEALING MOLECULAR DYNAMICS
REMARK 210 TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURE WITH THE LOWEST ENERGY
REMARK 210 AND ACCEPTABLE COVALENT GEOMETRY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 SPECTROSCOPY
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 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465 MODELS 1-20
REMARK 465 RES C SSSEQI
REMARK 465 HIS A 88
REMARK 465 HIS A 89
REMARK 465 HIS A 90
REMARK 465 HIS A 91
REMARK 465 HIS A 92
REMARK 465 HIS A 93
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 VAL A 32 O GLY A 56 1.55
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 45 -71.03 -72.43
REMARK 500 2 LEU A 9 145.27 -37.36
REMARK 500 2 SER A 10 -85.96 -52.90
REMARK 500 2 GLU A 14 98.41 -40.65
REMARK 500 2 ILE A 16 -162.02 -129.07
REMARK 500 2 ILE A 38 -72.74 -85.62
REMARK 500 2 ALA A 82 111.06 -38.77
REMARK 500 3 ASP A 11 -29.24 171.99
REMARK 500 3 ILE A 12 -95.74 -98.66
REMARK 500 3 ILE A 16 -167.14 -71.52
REMARK 500 3 ILE A 38 -83.07 -90.28
REMARK 500 3 SER A 52 -60.53 -97.97
REMARK 500 4 ASP A 11 -18.22 86.93
REMARK 500 4 ILE A 38 -73.67 -84.55
REMARK 500 4 ALA A 82 113.14 -39.06
REMARK 500 5 ASP A 11 -40.04 -169.29
REMARK 500 5 ILE A 38 -78.04 -90.63
REMARK 500 5 ASN A 64 -168.29 -104.87
REMARK 500 5 ALA A 82 111.71 -38.02
REMARK 500 6 ASP A 11 -40.23 -135.43
REMARK 500 6 ILE A 38 -70.97 -85.87
REMARK 500 6 PRO A 74 165.24 -46.86
REMARK 500 6 LEU A 75 -50.04 -120.27
REMARK 500 6 ALA A 82 115.20 -38.24
REMARK 500 7 ASP A 11 -35.36 178.10
REMARK 500 7 GLU A 14 77.63 -65.98
REMARK 500 8 ASP A 11 -16.76 85.97
REMARK 500 8 GLU A 14 85.12 -56.32
REMARK 500 8 ILE A 38 -71.22 -76.84
REMARK 500 9 ASP A 11 -16.79 85.56
REMARK 500 9 GLU A 14 82.70 -59.39
REMARK 500 9 ILE A 38 -73.91 -89.64
REMARK 500 9 LYS A 45 -72.80 -86.96
REMARK 500 9 ARG A 53 15.54 46.96
REMARK 500 10 ASP A 11 -33.84 176.92
REMARK 500 10 ARG A 17 146.44 151.29
REMARK 500 10 ILE A 38 -83.66 -94.87
REMARK 500 10 SER A 52 -63.85 -98.47
REMARK 500 10 ALA A 82 114.58 -39.88
REMARK 500 11 ASP A 11 -40.26 -177.31
REMARK 500 11 GLU A 14 92.27 -62.48
REMARK 500 11 ILE A 16 -172.85 -62.30
REMARK 500 11 ILE A 38 -70.49 -82.95
REMARK 500 11 LYS A 45 -74.01 -63.68
REMARK 500 12 ASP A 11 -22.17 87.11
REMARK 500 12 ILE A 38 -80.90 -90.85
REMARK 500 12 PRO A 74 152.01 -46.37
REMARK 500 13 ASP A 11 -16.24 87.86
REMARK 500 13 GLU A 14 93.44 -47.76
REMARK 500 13 ILE A 16 -158.05 -105.51
REMARK 500
REMARK 500 THIS ENTRY HAS 78 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1K8M RELATED DB: PDB
REMARK 900 1K8M CONTAINS THE AVERAGE STRUCTURE OF THE SAME PROTEIN
REMARK 900 RELATED ID: 5078 RELATED DB: BMRB
REMARK 900 5078 CONTAINS CHEMICAL SHIFT LISTS EXCLUDING FIRST MET
DBREF 1K8O A 2 85 UNP P11182 ODB2_HUMAN 62 145
SEQADV 1K8O MET A 1 UNP P11182 INITIATING METHIONINE
SEQADV 1K8O LEU A 86 UNP P11182 EXPRESSION TAG
SEQADV 1K8O GLU A 87 UNP P11182 EXPRESSION TAG
SEQADV 1K8O HIS A 88 UNP P11182 EXPRESSION TAG
SEQADV 1K8O HIS A 89 UNP P11182 EXPRESSION TAG
SEQADV 1K8O HIS A 90 UNP P11182 EXPRESSION TAG
SEQADV 1K8O HIS A 91 UNP P11182 EXPRESSION TAG
SEQADV 1K8O HIS A 92 UNP P11182 EXPRESSION TAG
SEQADV 1K8O HIS A 93 UNP P11182 EXPRESSION TAG
SEQRES 1 A 93 MET GLY GLN VAL VAL GLN PHE LYS LEU SER ASP ILE GLY
SEQRES 2 A 93 GLU GLY ILE ARG GLU VAL THR VAL LYS GLU TRP TYR VAL
SEQRES 3 A 93 LYS GLU GLY ASP THR VAL SER GLN PHE ASP SER ILE CYS
SEQRES 4 A 93 GLU VAL GLN SER ASP LYS ALA SER VAL THR ILE THR SER
SEQRES 5 A 93 ARG TYR ASP GLY VAL ILE LYS LYS LEU TYR TYR ASN LEU
SEQRES 6 A 93 ASP ASP ILE ALA TYR VAL GLY LYS PRO LEU VAL ASP ILE
SEQRES 7 A 93 GLU THR GLU ALA LEU LYS ASP LEU GLU HIS HIS HIS HIS
SEQRES 8 A 93 HIS HIS
SHEET 1 A 3 VAL A 5 LYS A 8 0
SHEET 2 A 3 PRO A 74 GLU A 79 -1 O ILE A 78 N VAL A 5
SHEET 3 A 3 VAL A 57 LYS A 60 -1 N VAL A 57 O GLU A 79
SHEET 1 B 4 SER A 47 THR A 49 0
SHEET 2 B 4 CYS A 39 GLN A 42 -1 N VAL A 41 O VAL A 48
SHEET 3 B 4 VAL A 19 TRP A 24 -1 N GLU A 23 O GLU A 40
SHEET 4 B 4 ILE A 68 ALA A 69 -1 O ALA A 69 N VAL A 19
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 - c 21 2 Bytes