Structure of PDB 4ixh Chain D Binding Site BS01

Receptor Information
>4ixh Chain D (length=334) Species: 5807 (Cryptosporidium parvum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMD
TVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIGV
NEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVV
TEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVAS
KFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGD
TVYKYYRGMGSVGAMKSMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGY
LGSASIEELWKKSSYVEITTSGLRESHVHDVEIV
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 chain4ixh Chain A Residue 504 [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]
PDB4ixh Optimization of Benzoxazole-Based Inhibitors of Cryptosporidium parvum Inosine 5'-Monophosphate Dehydrogenase.
Resolution2.105 Å
Binding residue
(original residue number in PDB)		A165 S169 M302 G303 E329
Binding residue
(residue number reindexed from 1)		A122 S126 M259 G260 E271
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.21,IC50=6.1nM
BindingDB: IC50=8.0nM,Ki=13nM
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:4ixh, PDBe:4ixh, PDBj:4ixh
PDBsum4ixh
PubMed23668331
UniProtQ8T6T2|IMDH_CRYPV Inosine-5'-monophosphate dehydrogenase (Gene Name=56k.02)

[Back to BioLiP]