Structure of PDB 4qj1 Chain B Binding Site BS02

Receptor Information
>4qj1 Chain B (length=345) Species: 5807 (Cryptosporidium parvum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSA
MDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAI
GVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGN
VVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSV
ASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELI
GDTVYKYYRGMGSVGAMKSNKMVPEGIEGRVKYKGEMEGVVYQLVGGLRS
CMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYS
Ligand information
Ligand IDN09
InChIInChI=1S/C19H14ClN3O4/c1-26-16-8-11(6-7-14(16)20)22-17(24)10-23-18-12-4-2-3-5-15(12)27-19(25)13(18)9-21-23/h2-9H,10H2,1H3,(H,22,24)
InChIKeyDJHSRZJOSYWGCG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(NC(=O)Cn2ncc3C(=O)Oc4ccccc4c23)ccc1Cl
OpenEye OEToolkits 1.7.6COc1cc(ccc1Cl)NC(=O)Cn2c-3c(cn2)C(=O)Oc4c3cccc4
ACDLabs 12.01Clc1ccc(cc1OC)NC(=O)Cn4ncc2c4c3c(OC2=O)cccc3
FormulaC19 H14 Cl N3 O4
NameN-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetamide
ChEMBLCHEMBL3360632
DrugBank
ZINCZINC000098209199
PDB chain4qj1 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qj1 Co-crystal structure of the catalytic domain of the inosine monophosphate dehydrogenase from Cryptosporidium parvum with inhibitor N109
Resolution2.415 Å
Binding residue
(original residue number in PDB)		A165 H166 M302 G303 E329
Binding residue
(residue number reindexed from 1)		A124 H125 M261 G262 E275
Annotation score1
Binding affinityBindingDB: IC50=20nM
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
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006177 GMP biosynthetic process
GO:0006183 GTP biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Cellular Component
External links
PDB RCSB:4qj1, PDBe:4qj1, PDBj:4qj1
PDBsum4qj1
PubMed
UniProtQ8T6T2|IMDH_CRYPV Inosine-5'-monophosphate dehydrogenase (Gene Name=56k.02)

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