Structure of PDB 5y8k Chain A Binding Site BS01

Receptor Information
>5y8k 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]
MTTIAFLGLGNMGAPMSANLVGAGHVVRGFDPAPTAASGAAAHGVAVFRS
APEAVAEADVVITMLPTGEVVRRCYTDVLAAARPATLFIDSSTISVTDAR
EVHALAESHGMLQLDAPVSGGVKGAAAATLAFMVGGDESTLRRARPVLEP
MAGKIIHCGAAGAGQAAKVCNNMVLAVQQIAIAEAFVLAEKLGLSAQSLF
DVITGATGNCWAVHTNCPVPGPVPTSPANNDFKPGFSTALMNKDLGLAMD
AVAATGATAPLGSHAADIYAKFAADHADLDFSAVIHTLRA
Ligand information
Ligand IDSER
InChIInChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
InChIKeyMTCFGRXMJLQNBG-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CO)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)O
CACTVS 3.341N[C@@H](CO)C(O)=O
ACDLabs 10.04O=C(O)C(N)CO
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)O
FormulaC3 H7 N O3
NameSERINE
ChEMBLCHEMBL11298
DrugBankDB00133
ZINCZINC000000895034
PDB chain5y8k Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y8k Structure, interactions and action ofMycobacterium tuberculosis3-hydroxyisobutyric acid dehydrogenase.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		T93 K168 F236 L240 K243 D244
Binding residue
(residue number reindexed from 1)		T93 K168 F236 L240 K243 D244
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:5y8k, PDBe:5y8k, PDBj:5y8k
PDBsum5y8k
PubMed29959185
UniProtP9WNY5|MMSB_MYCTU Probable 3-hydroxyisobutyrate dehydrogenase (Gene Name=mmsB)

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