Structure of PDB 1umc Chain D Binding Site BS02

Receptor Information
>1umc Chain D (length=323) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALMTMVQALNRALDEEMAKDPRVVVLGEDVGKRGGVFLVTEGLLQKYGPD
RVMDTPLSEAAIVGAALGMAAHGLRPVAEIQFADYIFPGFDQLVSQVAKL
RYRSGGQFTAPLVVRMPSGGGVRGGHHHSQSPEAHFVHTAGLKVVAVSTP
YDAKGLLKAAIRDEDPVVFLEPKRLYRSVKEEVPEEDYTLPIGKAALRRE
GKDLTLICYGTVMPEVLQAAAELAKAGVSAEVLDLRTLMPWDYEAVMNSV
AKTGRVVLVSDAPRHASFVSEVAATIAEDLLDMLLAPPIRVTGFDTPYPY
AQDKLYLPTVTRILNAAKRALDY
Ligand information
Ligand ID4MV
InChIInChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyFGKJLKRYENPLQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC(C)C
CACTVS 3.341CC(C)CCC(O)=O
OpenEye OEToolkits 1.5.0CC(C)CCC(=O)O
FormulaC6 H12 O2
Name4-METHYL VALERIC ACID
ChEMBLCHEMBL1230308
DrugBankDB03993
ZINCZINC000000391113
PDB chain1umc Chain D 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]
PDB1umc Ligand-induced Conformational Changes and a Reaction Intermediate in Branched-chain 2-Oxo Acid Dehydrogenase (E1) from Thermus thermophilus HB8, as Revealed by X-ray Crystallography
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y86 H128
Binding residue
(residue number reindexed from 1)		Y85 H127
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E60 P89 H129
Catalytic site (residue number reindexed from 1) E59 P88 H128
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:0005515 protein binding
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:1umc, PDBe:1umc, PDBj:1umc
PDBsum1umc
PubMed15033367
UniProtQ5SLR3|ODBB_THET8 2-oxoisovalerate dehydrogenase subunit beta (Gene Name=TTHA0230)

[Back to BioLiP]