Structure of PDB 5w3k Chain B Binding Site BS01

Receptor Information
>5w3k 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 ID9TY
InChIInChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
InChIKeyFDKLLWKMYAMLIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1(CC1)C(O)=O
ACDLabs 12.01C(=O)(O)C1(C(O)=O)CC1
OpenEye OEToolkits 2.0.6C1CC1(C(=O)O)C(=O)O
FormulaC5 H6 O4
Namecyclopropane-1,1-dicarboxylic acid
ChEMBLCHEMBL1993862
DrugBank
ZINCZINC000000388470
PDB chain5w3k Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w3k Crystal Structures of Staphylococcus aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogues that Have Biocidal Activity.
Resolution1.589 Å
Binding residue
(original residue number in PDB)		D190 E194
Binding residue
(residue number reindexed from 1)		D189 E193
Annotation score1
Binding affinityMOAD: Ki=2.73uM
Enzymatic activity
Catalytic site (original residue number in PDB) K130 D190 E194
Catalytic site (residue number reindexed from 1) K129 D189 E193
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:5w3k, PDBe:5w3k, PDBj:5w3k
PDBsum5w3k
PubMed28975665
UniProtQ2FWK4|ILVC_STAA8 Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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