Structure of PDB 4my1 Chain C Binding Site BS02

Receptor Information
>4my1 Chain C (length=354) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQSNAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNI
PLISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGL
LVGAAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKY
PSLNIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQL
TAVYDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVA
ESPGETEIYQGRQFKVYRGMGSVGAMEKGKLVPEGIEGRVPYKGPLADTV
HQLVGGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEA
PNYS
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain4my1 Chain C Residue 500 [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]
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)		M51 G305 S306 I307 C308 D341 G364 S365 Y388 G390 M391 G392 E416
Binding residue
(residue number reindexed from 1)		M57 G184 S185 I186 C187 D220 G243 S244 Y267 G269 M270 G271 E284
Annotation score4
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:4my1, PDBe:4my1, PDBj:4my1
PDBsum4my1
PubMed
UniProtA0A6L8P2U9

[Back to BioLiP]