Structure of PDB 7mtu Chain C Binding Site BS01

Receptor Information
>7mtu Chain C (length=351) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSNAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPL
ISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLV
GAAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPS
LNIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTA
VYDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAES
PGETEIYQGRQFKVYRGMGSVGAMEKKLVPEGIEGRVPYKGPLADTVHQL
VGGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNY
S
Ligand information
Ligand IDZO7
InChIInChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(29)12-33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20-,21+,22-/m1/s1
InChIKeyAFRUCARRYXUVSH-YUMYIRISSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)N[C@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O)Cl
ACDLabs 12.01C=C(C)c1cccc(c1)C(C)(C)NC(=O)Nc1cc(NC2OCC(O)C(O)C2O)c(Cl)cc1
OpenEye OEToolkits 2.0.7CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)NC3C(C(C(CO3)O)O)O)Cl
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[CH]3OC[CH](O)[CH](O)[CH]3O)c2
CACTVS 3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2
FormulaC24 H30 Cl N3 O5
NameN-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-arabinopyranosylamine
ChEMBL
DrugBank
ZINC
PDB chain7mtu Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mtu Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P221
Resolution2.34 Å
Binding residue
(original residue number in PDB)		L26 P27 G444 Y445
Binding residue
(residue number reindexed from 1)		L30 P31 G309 Y310
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
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Biological Process
External links
PDB RCSB:7mtu, PDBe:7mtu, PDBj:7mtu
PDBsum7mtu
PubMed
UniProtA0A6L8P2U9

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