Structure of PDB 1umd Chain C Binding Site BS03

Receptor Information
>1umd Chain C (length=361) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRFETFTEEPIRLIGEEGEWLGDFPLDLEGEKLRRLYRDMLAARMLDERY
TILIRTGKTSFIAPAAGHEAAQVAIAHAIRPGFDWVFPYYRDHGLALALG
IPLKELLGQMLATKADPNKGRQMPEHPGSKALNFFTVASPIASHVPPAAG
AAISMKLLRTGQVAVCTFGDGATSEGDWYAGINFAAVQGAPAVFIAENNF
YAISVDYRHQTHSPTIADKAHAFGIPGYLVDGMDVLASYYVVKEAVERAR
RGEGPSLVELRVYRYGPHSSADDDSRYRPKEEVAFWRKKDPIPRFRRFLE
ARGLWNEEWEEDVREEIRAELERGLKEAEEAGPVPPEWMFEDVFAEKPWH
LLRQEALLKEE
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 chain1umd Chain C Residue 2403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1umd 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
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F66 S144
Binding residue
(residue number reindexed from 1)		F61 S139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I57 S144 R269 H273 S274 Y282
Catalytic site (residue number reindexed from 1) I52 S139 R264 H268 S269 Y277
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:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016624 oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
GO:0046872 metal ion binding
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:1umd, PDBe:1umd, PDBj:1umd
PDBsum1umd
PubMed15033367
UniProtQ5SLR4|ODBA_THET8 2-oxoisovalerate dehydrogenase subunit alpha (Gene Name=TTHA0229)

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