Structure of PDB 5y8p Chain A Binding Site BS01

Receptor Information
>5y8p 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 chain5y8p Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y8p Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		E149 A152 G153 I155
Binding residue
(residue number reindexed from 1)		E148 A151 G152 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
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Biological Process
External links
PDB RCSB:5y8p, PDBe:5y8p, PDBj:5y8p
PDBsum5y8p
PubMed29959185
UniProtP9WNY5|MMSB_MYCTU Probable 3-hydroxyisobutyrate dehydrogenase (Gene Name=mmsB)

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