Structure of PDB 1qs0 Chain A Binding Site BS01

Receptor Information
>1qs0 Chain A (length=407) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEYAPLRLHVPEPTGRPGCQTDFSYLRLNDAGQARKPPVDVDAADTADLS
YSLVRVLDEQGDAQGPWAEDIDPQILRQGMRAMLKTRIFDSRMVVAQRQK
KMSFYMQSLGEEAIGSGQALALNRTDMCFPTYRQQSILMARDVSLVEMIC
QLLSNERDPLKGRQLPIMYSVREAGFFTISGNLATQFVQAVGWAMASAIK
GDTKIASAWIGDGATAESDFHTALTFAHVYRAPVILNVVNNQWAISTFQA
IAGGESTTFAGRGVGCGIASLRVDGNDFVAVYAASRWAAERARRGLGPSL
IEWVTYRAGPHSTSDDPSKYRPADDWSHFPLGDPIARLKQHLIKIGHWSE
EEHQATTAEFEAAVIAAQKEAEQYGTLANGHIPSAASMFEDVYKEMPDHL
RRQRQEL
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain1qs0 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qs0 Crystal structure of 2-oxoisovalerate and dehydrogenase and the architecture of 2-oxo acid dehydrogenase multienzyme complexes.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D213 N242 W244
Binding residue
(residue number reindexed from 1)		D212 N241 W243
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V96 G182 R308 H312 S313 Y321
Catalytic site (residue number reindexed from 1) V95 G181 R307 H311 S312 Y320
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:0016491 oxidoreductase activity
GO:0016624 oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
Biological Process
GO:0009083 branched-chain amino acid catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1qs0, PDBe:1qs0, PDBj:1qs0
PDBsum1qs0
PubMed10426958
UniProtP09060|ODBA_PSEPU 2-oxoisovalerate dehydrogenase subunit alpha (Gene Name=bkdA1)

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