Structure of PDB 1qs0 Chain B Binding Site BS01

Receptor Information
>1qs0 Chain B (length=338) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATTTMTMIQALRSAMDVMLERDDNVVVYGQDVGYFGGVFRCTEGLQTKYG
KSRVFDAPISESGIVGTAVGMGAYGLRPVVEIQFADYFYPASDQIVSEMA
RLRYRSAGEFIAPLTLRMPCGGGIYGGQTHSQSPEAMFTQVCGLRTVMPS
NPYDAKGLLIASIECDDPVIFLEPKRLYNGPFDGHHDRPVTPWSKHPHSA
VPDGYYTVPLDKAAITRPGNDVSVLTYGTTVYVAQVAAEESGVDAEVIDL
RSLWPLDLDTIVESVKKTGRCVVVHEATRTCGFGAELVSLVQEHCFHHLE
APIERVTGWDTPYPHAQEWAYFPGPSRVGAALKKVMEV
Ligand information
Ligand IDCOI
InChIInChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKeyBKAJNAXTPSGJCU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C(=O)O)CC(C)C
OpenEye OEToolkits 1.7.6CC(C)CC(=O)C(=O)O
CACTVS 3.370CC(C)CC(=O)C(O)=O
FormulaC6 H10 O3
Name2-OXO-4-METHYLPENTANOIC ACID;
alpha-ketoisocaproic acid
ChEMBLCHEMBL445647
DrugBankDB03229
ZINCZINC000001532578
PDB chain1qs0 Chain B Residue 502 [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]
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)		Y88 H131
Binding residue
(residue number reindexed from 1)		Y87 H130
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E62 H131
Catalytic site (residue number reindexed from 1) E61 H130
Enzyme Commision number 1.2.4.4: 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003863 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0007584 response to nutrient
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
UniProtP09061|ODBB_PSEPU 2-oxoisovalerate dehydrogenase subunit beta (Gene Name=bkdA2)

[Back to BioLiP]