Structure of PDB 6bul Chain A Binding Site BS06

Receptor Information
>6bul Chain A (length=321) Species: 273036 (Staphylococcus aureus RF122) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVYYDQDVKTDALQGKKIAVVGYGSQGHAHAQNLKDNGYDVVIGIRPGR
SFDKAKEDGFDVFPVAEAVKQADVIMVLLPDEIQGDVYKNEIEPNLEKHN
ALAFAHGFNIHFGVIQPPADVDVFLVAPKGPGHLVRRTFVEGSAVPSLFG
IQQDASGQARNIALSYAKGIGATRAGVIETTFKEETETDLFGEQAVLCGG
VSKLIQSGFETLVEAGYQPELAYFEVLHEMKLIVDLMYEGGMENVRYSIS
NTAEFGDYVSGPRVITPDVKENMKAVLTDIQNGNFSNRFIEDNKNGFKEF
YKLREEQHGHQIEKVGRELRE
Ligand information
Ligand IDE9J
InChIInChI=1S/C10H11NO3/c1-7(11-9(12)10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyRVIXKSXCAWSWSX-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](c1ccccc1)NC(=O)C(=O)O
CACTVS 3.385C[CH](NC(=O)C(O)=O)c1ccccc1
ACDLabs 12.01C(C(NC(C)c1ccccc1)=O)(O)=O
CACTVS 3.385C[C@H](NC(=O)C(O)=O)c1ccccc1
OpenEye OEToolkits 2.0.6CC(c1ccccc1)NC(=O)C(=O)O
FormulaC10 H11 N O3
Nameoxo{[(1S)-1-phenylethyl]amino}acetic acid
ChEMBL
DrugBank
ZINCZINC000020184957
PDB chain6bul Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bul Design, synthesis, in vitro activity and crystallisation of novel N-isopropyl-N-hydroxyoxamate derivatives as ketol-acid reductoisomerase (KARI) inhibitors
Resolution1.88 Å
Binding residue
(original residue number in PDB)		E230 I250 S251 A254
Binding residue
(residue number reindexed from 1)		E229 I249 S250 A253
Annotation score1
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:6bul, PDBe:6bul, PDBj:6bul
PDBsum6bul
PubMed
UniProtQ2YUF3|ILVC_STAAB Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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