Structure of PDB 5uuz Chain C Binding Site BS01

Receptor Information
>5uuz Chain C (length=348) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLI
SAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVG
AAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSL
NIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAV
YDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESP
GETEIYQGRQFKVYRGMGSVGAMELVPEGIEGRVPYKGPLADTVHQLVGG
LRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNYS
Ligand information
Ligand ID8L4
InChIInChI=1S/C17H19ClN4O2/c1-17(2,12-5-3-4-11(10-12)15(19)22-24)21-16(23)20-14-8-6-13(18)7-9-14/h3-10,24H,1-2H3,(H2,19,22)(H2,20,21,23)
InChIKeyNZOIAPIDYRJDOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(c1cccc(c1)C(=N)NO)NC(=O)Nc2ccc(cc2)Cl
CACTVS 3.385CC(C)(NC(=O)Nc1ccc(Cl)cc1)c2cccc(c2)C(=N)NO
OpenEye OEToolkits 2.0.6[H]/N=C(/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Cl)\NO
ACDLabs 12.01C(=N)(\c1cccc(c1)C(C)(C)NC(Nc2ccc(Cl)cc2)=O)NO
FormulaC17 H19 Cl N4 O2
Name3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-N-hydroxybenzene-1-carboximidamide
ChEMBL
DrugBank
ZINCZINC000584905504
PDB chain5uuz Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5uuz Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P200
Resolution2.496 Å
Binding residue
(original residue number in PDB)		P27 G444 Y445
Binding residue
(residue number reindexed from 1)		P30 G306 Y307
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:5uuz, PDBe:5uuz, PDBj:5uuz
PDBsum5uuz
PubMed
UniProtA0A6L8P2U9

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