Structure of PDB 4rv8 Chain C Binding Site BS02

Receptor Information
>4rv8 Chain C (length=326) 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
GDTVYKYYRGMGSVGAMKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMG
YLGSASIEELWKKSSYVEITTDVEIV
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 chain4rv8 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4rv8 Structure of Cryptosporidium IMP dehydrogenase bound to an inhibitor with in vivo antiparasitic activity.
Resolution2.053 Å
Binding residue
(original residue number in PDB)		S48 M50 G216 S217 I218 C219 D252 G254 M273 G275 S276 Y299 G301 M302 G303 E329
Binding residue
(residue number reindexed from 1)		S49 M51 G175 S176 I177 C178 D211 G213 M232 G234 S235 Y258 G260 M261 G262 E272
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
Biological Process
GO:0006164 purine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rv8, PDBe:4rv8, PDBj:4rv8
PDBsum4rv8
PubMed25945705
UniProtQ8T6T2|IMDH_CRYPV Inosine-5'-monophosphate dehydrogenase (Gene Name=56k.02)

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