Structure of PDB 5y8n Chain A Binding Site BS03

Receptor Information
>5y8n Chain A (length=290) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTIAFLGLGNMGAPMSANLVGAGHVVRGFDPAPTAASGAAAHGVAVFRSA
PEAVAEADVVITMLPTGEVVRRCYTDVLAAARPATLFIDSSTISVTDARE
VHALAESHGMLQLDAPVSGGVKGAAAATLAFMVGGDESTLRRARPVLEPM
AGKIIHCGAAGAGQAAKVCNNMVLAVQQIAIAEAFVLAEKLGLSAQSLFD
VITGATGNCWAVHTNCPVPGPVPTSPANNDFKPGFSTALMNKDLGLAMDA
VAATGATAPLGSHAADIYAKFAADHADLDFSAVIHTLRAR
Ligand information
Ligand ID9ON
InChIInChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
InChIKeyAQYCMVICBNBXNA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(CCC(=O)O)C(=O)O
CACTVS 3.385C[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](CCC(=O)O)C(=O)O
FormulaC6 H10 O4
Name(2~{S})-2-methylpentanedioic acid
ChEMBLCHEMBL1741771
DrugBank
ZINCZINC000000388193
PDB chain5y8n Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y8n Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		R145 E149 A152 G153 K154 I155
Binding residue
(residue number reindexed from 1)		R144 E148 A151 G152 K153 I154
Annotation score2
Enzymatic activity
Enzyme Commision number 1.1.1.31: 3-hydroxyisobutyrate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008442 3-hydroxyisobutyrate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006574 valine catabolic process
GO:0009083 branched-chain amino acid catabolic process
GO:0016054 organic acid catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5y8n, PDBe:5y8n, PDBj:5y8n
PDBsum5y8n
PubMed29959185
UniProtP9WNY5|MMSB_MYCTU Probable 3-hydroxyisobutyrate dehydrogenase (Gene Name=mmsB)

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