Structure of PDB 4qj1 Chain A Binding Site BS01

Receptor Information
>4qj1 Chain A (length=342) 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
TVYKYYRGMGSVGAMKNKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMG
YLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYS
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 chain4qj1 Chain A Residue 501 [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)		S48 M50 G216 S217 I218 C219 D252 G254 G275 S276 Y299 G301 M302 G303 E329 G330
Binding residue
(residue number reindexed from 1)		S47 M49 G173 S174 I175 C176 D209 G211 G232 S233 Y256 G258 M259 G260 E272 G273
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
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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Molecular Function
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Biological Process
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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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