Structure of PDB 2j9f Chain B Binding Site BS01

Receptor Information
>2j9f Chain B (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDK
YGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNE
AAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVV
IPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQA
EVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVD
TICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGY
DTPFPHIFEPFYIPDKWKCYDALRKMINY
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 chain2j9f Chain C Residue 1403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2j9f The Two Active Sites in Human Branched-Chain Alpha- Keto Acid Dehydrogenase Operate Independently without an Obligatory Alternating-Site Mechanism.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		E46 L74 E76 Q98 Y102 H146
Binding residue
(residue number reindexed from 1)		E33 L61 E63 Q85 Y89 H133
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E76 H146
Catalytic site (residue number reindexed from 1) E63 H133
Enzyme Commision number 1.2.4.4: 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:2j9f, PDBe:2j9f, PDBj:2j9f
PDBsum2j9f
PubMed17329260
UniProtP21953|ODBB_HUMAN 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial (Gene Name=BCKDHB)

[Back to BioLiP]