Structure of PDB 4mya Chain A Binding Site BS01
Receptor Information
>4mya Chain A (length=349) Species:
198094
(Bacillus anthracis str. Ames) [
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NAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLIS
AGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVGA
AVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLN
IIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVY
DCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPG
ETEIYQGRQFKVYRGMGSVGAMEKKKLVPEGIEGRVPYKGPLADTVHQLV
GGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNY
Ligand information
Ligand ID
IMP
InChI
InChI=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
InChIKey
GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.5
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04
O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
Formula
C10 H13 N4 O8 P
Name
INOSINIC ACID
ChEMBL
CHEMBL1207374
DrugBank
DB04566
ZINC
ZINC000004228242
PDB chain
4mya Chain A Residue 500 [
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Receptor-Ligand Complex Structure
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PDB
4mya
Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion of the CBS Domain from Bacillus anthracis str. Ames complexed with inhibitor A110
Resolution
1.8997 Å
Binding residue
(original residue number in PDB)
M51 G305 S306 I307 C308 D341 G343 G364 S365 Y388 G390 M391 G392 E416
Binding residue
(residue number reindexed from 1)
M53 G180 S181 I182 C183 D216 G218 G239 S240 Y263 G265 M266 G267 E280
Annotation score
4
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:4mya
,
PDBe:4mya
,
PDBj:4mya
PDBsum
4mya
PubMed
UniProt
A0A6L8P2U9
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