Structure of PDB 2bfe Chain A Binding Site BS02

Receptor Information
>2bfe Chain A (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPQFPGASAEFIDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPKE
KVLKLYKSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALDN
TDLVFGAAREAGVLMYRDYPLELFMAQCYGNISDLGKGRQMPVHYGCKER
HFVTISSPLATQIPQAVGAAYAAKRANANRVVICYFGEGAASEGDAHAGF
NFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDG
NDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHSTDHPISRLRHYLLS
QGWWDEEQEKAWRKQSRRKVMEAFEQAERKPKPNPNLLFSDVYQEMPAQL
RKQQESLARHLQTYGEHYPLDHFDK
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 chain2bfe Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bfe A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		R114 L164 G192 E193 G194 A195 N222 Y224 A225 I226 H291
Binding residue
(residue number reindexed from 1)		R109 L159 G187 E188 G189 A190 N217 Y219 A220 I221 H285
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E76 S162 R287 H291 S292
Catalytic site (residue number reindexed from 1) E71 S157 R282 H285 S286
Enzyme Commision number 1.2.4.4: 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring).
Gene Ontology
Molecular Function
GO:0003863 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016624 oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
GO:0016831 carboxy-lyase activity
GO:0046872 metal ion binding
GO:0047101 branched-chain alpha-keto acid dehydrogenase activity
Biological Process
GO:0009083 branched-chain amino acid catabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0045252 oxoglutarate dehydrogenase complex
GO:0160157 branched-chain alpha-ketoacid dehydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bfe, PDBe:2bfe, PDBj:2bfe
PDBsum2bfe
PubMed16472748
UniProtP12694|ODBA_HUMAN 2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial (Gene Name=BCKDHA)

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