Structure of PDB 4my8 Chain B Binding Site BS03

Receptor Information
>4my8 Chain B (length=331) Species: 198094 (Bacillus anthracis str. Ames) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLIS
AGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVGA
AVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLN
IIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVY
DCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPG
ETEIYQGRQFKVYRGMGSVGAMEKLVPEGIEGRVPYKGPLADTVHQLVGG
LRAGMGYCGAQDLEFLRENAQFIRMSGAGLL
Ligand information
Ligand IDQ21
InChIInChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1
InChIKeyQCNXGTHMVPSAAC-INIZCTEOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4ccccc4ccc5)C
OpenEye OEToolkits 1.7.6CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cccc5c4cccc5
CACTVS 3.370C[CH](Oc1cccc2ccccc12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cccc5c4cccc5
CACTVS 3.370C[C@H](Oc1cccc2ccccc12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5
FormulaC25 H19 N3 O3
Name(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
ChEMBLCHEMBL2348823
DrugBank
ZINCZINC000095601520
PDB chain4my8 Chain B Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4my8 Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion of the CBS Domain from Bacillus anthracis str. Ames complexed with inhibitor Q21
Resolution2.2924 Å
Binding residue
(original residue number in PDB)		S23 V25 L26 P27 A441 G444 Y445
Binding residue
(residue number reindexed from 1)		S25 V27 L28 P29 A303 G306 Y307
Annotation score1
Binding affinityBindingDB: Ki=17nM
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:4my8, PDBe:4my8, PDBj:4my8
PDBsum4my8
PubMed
UniProtA0A6L8P2U9

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