Structure of PDB 2beu Chain A Binding Site BS01

Receptor Information
>2beu Chain A (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPQFPGASAEFIDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPKE
KVLKLYKSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALDN
TDLVFGQYREAGVLMYRDYPLELFMAQCYGNISDLGKGRQMPVHYGCKER
HFVTISSPLATQIPQAVGAAYAAKRANANRVVICYFGEGAASEGDAHAGF
NFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDG
NDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHHSTSDDSSAYRNYWD
KQDHPISRLRHYLLSQGWWDEEQEKAWRKQSRRKVMEAFEQAERKPKPNP
NLLFSDVYQEMPAQLRKQQESLARHLQTYGEHYPLDHFDK
Ligand information
Ligand IDTHV
InChIInChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,21H,5-6,8H2,1-4H3,(H,25,26)(H2,17,18,19)(H2,22,23,24)
InChIKeyVBABUKBBNKNHAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
CACTVS 3.341CC(C)[C-](O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc([C-](O)C(C)C)[n+](c1C)Cc2cnc(nc2N)C
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](C(C)C)O)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](C(C)C)O)CCO[P@@](=O)(O)OP(=O)(O)O
FormulaC16 H26 N4 O8 P2 S
NameC2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000058660856
PDB chain2beu 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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PDB2beu A Versatile Conformational Switch Regulates Reactivity in Human Branched-Chain Alpha-Ketoacid Dehydrogenase.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Q112 Y113 R114 S162 L164 G192 E193 G194 A195 R220 N222 Y224 A225 I226 H291
Binding residue
(residue number reindexed from 1)		Q107 Y108 R109 S157 L159 G187 E188 G189 A190 R215 N217 Y219 A220 I221 H286
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E76 S162 R287 H291 S292 Y300
Catalytic site (residue number reindexed from 1) E71 S157 R282 H286 S287 Y295
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:2beu, PDBe:2beu, PDBj:2beu
PDBsum2beu
PubMed16472748
UniProtP12694|ODBA_HUMAN 2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial (Gene Name=BCKDHA)

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