Structure of PDB 6c55 Chain A Binding Site BS04

Receptor Information
>6c55 Chain A (length=326) 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
YKLREEQHGHQIEKVGRELREMMPFI
Ligand information
Ligand IDEKD
InChIInChI=1S/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
InChIKeyJXKXKOUBASQQOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C(=O)NC1CCCCC1
OpenEye OEToolkits 2.0.6C1CCC(CC1)NC(=O)C(=O)O
ACDLabs 12.01C(C(NC1CCCCC1)=O)(O)=O
FormulaC8 H13 N O3
Name(cyclohexylamino)(oxo)acetic acid
ChEMBL
DrugBank
ZINCZINC000011535759
PDB chain6c55 Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6c55 Design, synthesis, in vitro activity and crystallisation of novel N-isopropyl-N-hydroxyoxamate derivatives as ketol-acid reductoisomerase (KARI) inhibitors
Resolution2.09 Å
Binding residue
(original residue number in PDB)		I250 S251 A254
Binding residue
(residue number reindexed from 1)		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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6c55, PDBe:6c55, PDBj:6c55
PDBsum6c55
PubMed
UniProtQ2YUF3|ILVC_STAAB Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

[Back to BioLiP]