Structure of PDB 6vo2 Chain B Binding Site BS01

Receptor Information
>6vo2 Chain B (length=326) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVYYDQDVKTDALQGKKIAVVGYGSQGHAHAQNLKDNGYDVVIGIRPGR
SFDKAKEDGFDVFPVAEAVKQADVIMVLLPDEIQGDVYKNEIEPNLEKHN
ALAFAHGFNIHFGVIQPPADVDVFLVAPKGPGHLVRRTFVEGSAVPSLFG
IQQDASGQARNIALSYAKGIGATRAGVIETTFKEETETDLFGEQAVLCGG
VSKLIQSGFETLVEAGYQPELAYFEVLHEMKLIVDLMYEGGMENVRYSIS
NTAEFGDYVSGPRVITPDVKENMKAVLTDIQNGNFSNRFIEDNKNGFKEF
YKLREEQHGHQIEKVGRELREMMPFI
Ligand information
Ligand IDR67
InChIInChI=1S/C4H6O5S/c1-10(8,9)2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKeyKHOMRFGIBYBMCN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CS(CC(=O)C(O)=O)(=O)=O
CACTVS 3.385C[S](=O)(=O)CC(=O)C(O)=O
OpenEye OEToolkits 2.0.7CS(=O)(=O)CC(=O)C(=O)O
FormulaC4 H6 O5 S
Name3-(methylsulfonyl)-2-oxopropanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6vo2 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vo2 Discovery, Synthesis and Evaluation of a Ketol-Acid Reductoisomerase Inhibitor.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		G131 P132 D190 E194
Binding residue
(residue number reindexed from 1)		G130 P131 D189 E193
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.86: ketol-acid reductoisomerase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004455 ketol-acid reductoisomerase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6vo2, PDBe:6vo2, PDBj:6vo2
PDBsum6vo2
PubMed32198779
UniProtQ2FWK4|ILVC_STAA8 Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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