Structure of PDB 5b47 Chain B Binding Site BS02

Receptor Information
>5b47 Chain B (length=275) Species: 273063 (Sulfurisphaera tokodaii str. 7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVDWCPGCGDFGILRAEEMAIRELGINPKSVVIVSGIGCSGKIPHFMNLP
ISGVHTLHGRSIAFATGIKLSNPSLEVIVNVGDGDGLGIGMGHFVHLGRR
NIDIAVLVHNNGVYGLQASPTLHRGENIMDAVNPLAVALAAGYTFVARGY
AYDVMHLKELIKKAILHKGSALVDILQPCPTYRVYKLDNVPGWDPVVRKE
EEAQKKFEQAIMKSYEWGEKIPIGIFYQNELVPTFEDRLTSNIPNYREYY
PAKQQIEINGISTTKIDELIKAKRI
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain5b47 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5b47 Crystal structures of archaeal 2-oxoacid:ferredoxin oxidoreductases from Sulfolobus tokodaii
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I44 G45 C46 S47 H65 G91 D92 N118 V120 Y121 L123
Binding residue
(residue number reindexed from 1)		I37 G38 C39 S40 H58 G84 D85 N111 V113 Y114 L116
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.7.11: 2-oxoacid oxidoreductase (ferredoxin).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0018491 2-oxobutyrate synthase activity
GO:0019164 pyruvate synthase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0047553 2-oxoglutarate synthase activity
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006086 acetyl-CoA biosynthetic process from pyruvate

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5b47, PDBe:5b47, PDBj:5b47
PDBsum5b47
PubMed27619895
UniProtQ96XT4|OFOB2_SULTO 2-oxoacid:ferredoxin oxidoreductase 2, subunit beta (Gene Name=ST2433)

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