Structure of PDB 7kh7 Chain A Binding Site BS05

Receptor Information
>7kh7 Chain A (length=317) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVYYDQDVKTDALQGKKIAVVGYGSQGHAHAQNLYDVVIGIRPGRSFDK
AKEDGFDVFPVAEAVKQADVIMVLLPDEIQGDVYKNEIEPNLEKHNALAF
AHGFNIHFGVIQPPADVDVFLVAPKGPGHLVRRTFVEGSAVPSLFGIQQD
ASARNIALSYAKGIGATRAGVIETTFKEETETDLFGEQAVLCGGVSKLIQ
SGFETLVEAGYQPELAYFEVLHEMKLIVDLMYEGGMENVRYSISNTAEFG
DYVSGPRVITPDVKENMKAVLTDIQNGNFSNRFIEDNKNGFKEFYKLREE
QHGHQIEKVGRELREMM
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 chain7kh7 Chain B Residue 401 [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]
PDB7kh7 Discovery of a Pyrimidinedione Derivative with Potent Inhibitory Activity against Mycobacterium tuberculosis Ketol-Acid Reductoisomerase.
Resolution2.63 Å
Binding residue
(original residue number in PDB)		P132 D190 E194
Binding residue
(residue number reindexed from 1)		P127 D183 E187
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7kh7, PDBe:7kh7, PDBj:7kh7
PDBsum7kh7
PubMed33215746
UniProtQ2FWK4|ILVC_STAA8 Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

[Back to BioLiP]