Structure of PDB 1qs0 Chain A Binding Site BS02

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 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 chain1qs0 Chain A Residue 500 [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)		Y133 R134 L184 G212 D213 G214 A215 N242 W244 A245 I246 H312
Binding residue
(residue number reindexed from 1)		Y132 R133 L183 G211 D212 G213 A214 N241 W243 A244 I245 H311
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

View graph for
Molecular Function
View graph for
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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