Structure of PDB 4mya Chain B Binding Site BS02

Receptor Information
>4mya Chain B (length=348) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLIS
AGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVGA
AVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLN
IIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVY
DCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPG
ETEIYQGRQFKVYRGMGSVGAMEKKLVPEGIEGRVPYKGPLADTVHQLVG
GLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNY
Ligand information
Ligand ID2EY
InChIInChI=1S/C19H15ClN4O2/c1-12(17-11-24(23-22-17)14-8-6-13(20)7-9-14)26-18-10-19(25)21-16-5-3-2-4-15(16)18/h2-12H,1H3,(H,21,25)/t12-/m1/s1
InChIKeyLFRJWANYLNAGSH-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)Nc4c3cccc4
OpenEye OEToolkits 1.7.6CC(c1cn(nn1)c2ccc(cc2)Cl)OC3=CC(=O)Nc4c3cccc4
CACTVS 3.385C[CH](OC1=CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
CACTVS 3.385C[C@@H](OC1=CC(=O)Nc2ccccc12)c3cn(nn3)c4ccc(Cl)cc4
ACDLabs 12.01O=C4Nc1ccccc1C(OC(c3nnn(c2ccc(Cl)cc2)c3)C)=C4
FormulaC19 H15 Cl N4 O2
Name4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000095920568
PDB chain4mya Chain B Residue 501 [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]
PDB4mya Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion of the CBS Domain from Bacillus anthracis str. Ames complexed with inhibitor A110
Resolution1.8997 Å
Binding residue
(original residue number in PDB)		A253 M391 G392 M397 L413 E416
Binding residue
(residue number reindexed from 1)		A128 M266 G267 M272 L276 E279
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.205: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0003938 IMP dehydrogenase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mya, PDBe:4mya, PDBj:4mya
PDBsum4mya
PubMed
UniProtA0A6L8P2U9

[Back to BioLiP]