Structure of PDB 6mgu Chain B Binding Site BS01

Receptor Information
>6mgu Chain B (length=347) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLIS
AGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVGA
AVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLN
IIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVY
DCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPG
ETEIYQGRQFKVYRGMGSVGAMELVPEGIEGRVPYKGPLADTVHQLVGGL
RAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNYS
Ligand information
Ligand IDJQS
InChIInChI=1S/C10H15N4O9P/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1
InChIKeyCEVAZLJDKSQTJT-FJGDRVTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CN)C(=O)O
CACTVS 3.385NC=Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 12.01c2(ncn(C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C(O)=O
OpenEye OEToolkits 2.0.6c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/N=C\N)C(=O)O
CACTVS 3.385NC=Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
FormulaC10 H15 N4 O9 P
Name5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6mgu Chain B Residue 500 [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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PDB6mgu Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus Anthracis in the complex with inhibitor Oxanosine monophosphate
Resolution1.54 Å
Binding residue
(original residue number in PDB)		M51 G305 S306 I307 C308 D341 G343 G364 S365 Y388 G390 M391 G392 E416 G417
Binding residue
(residue number reindexed from 1)		M53 G180 S181 I182 C183 D216 G218 G239 S240 Y263 G265 M266 G267 E277 G278
Annotation score2
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:6mgu, PDBe:6mgu, PDBj:6mgu
PDBsum6mgu
PubMed
UniProtA0A6L8P2U9

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