Structure of PDB 4my1 Chain B Binding Site BS02

Receptor Information
>4my1 Chain B (length=351) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLI
SAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVG
AAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSL
NIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAV
YDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESP
GETEIYQGRQFKVYRGMGSVGAMEKGSLVPEGIEGRVPYKGPLADTVHQL
VGGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNY
S
Ligand information
Ligand IDP68
InChIInChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+
InChIKeyDSTKQECXQMKQLN-WSDLNYQXSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc2ccc(NC(=O)NC(c1cccc(\C(=N\O)C)c1)(C)C)cc2
OpenEye OEToolkits 1.7.6C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br
CACTVS 3.385CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
OpenEye OEToolkits 1.7.6CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br
CACTVS 3.385CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
FormulaC18 H20 Br N3 O2
Name1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
ChEMBLCHEMBL3329562
DrugBank
ZINCZINC000095920528
PDB chain4my1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4my1 Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Bacillus anthracis str. Ames complexed with P68
Resolution2.5997 Å
Binding residue
(original residue number in PDB)		A253 M391 G392 E416
Binding residue
(residue number reindexed from 1)		A129 M267 G268 E281
Annotation score1
Binding affinityBindingDB: IC50=4.0nM,Ki=48nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4my1, PDBe:4my1, PDBj:4my1
PDBsum4my1
PubMed
UniProtA0A6L8P2U9

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