Structure of PDB 7ke2 Chain A Binding Site BS01

Receptor Information
>7ke2 Chain A (length=313) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVYYDQDVKTDALQGKKIAVVGYGSQGHAHAQNLKDNGYDVVIGIRPGR
SFDKAKEDGFDVFPVAEAVKQADVIMVLLPDEIQGDVYKNEIEPNLEKHN
ALAFAHGFNIHFGVIQPPADVDVFLVAPKGPGSAVPSLFGIQQDASGQAR
NIALSYAKGIGATRAGVIETTFKEETETDLFGEQAVLCGGVSKLIQSGFE
TLVEAGYQPELAYFEVLHEMKLIVDLMYEGGMENVRYSISNTAEFGDYVS
GPRVITPDVKENMKAVLTDIQNGNFSNRFIEDNKNGFKEFYKLREEQHGH
QIEKVGRELREMM
Ligand information
Ligand IDWBY
InChIInChI=1S/C6H5N3O3S/c1-2-7-4-3(13-2)5(10)9(12)6(11)8-4/h12H,1H3,(H,8,11)
InChIKeyMYPICMPDMGFOBX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2c(s1)C(=O)N(C(=O)N2)O
ACDLabs 12.01Cc2nc1c(C(N(C(N1)=O)O)=O)s2
CACTVS 3.385Cc1sc2C(=O)N(O)C(=O)Nc2n1
FormulaC6 H5 N3 O3 S
Name6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
ChEMBLCHEMBL1722016
DrugBank
ZINCZINC000001705838
PDB chain7ke2 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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PDB7ke2 Discovery of a Pyrimidinedione Derivative with Potent Inhibitory Activity against Mycobacterium tuberculosis Ketol-Acid Reductoisomerase.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		D190 E194
Binding residue
(residue number reindexed from 1)		D179 E183
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:7ke2, PDBe:7ke2, PDBj:7ke2
PDBsum7ke2
PubMed33215746
UniProtQ2FWK4|ILVC_STAA8 Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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