Structure of PDB 4ixh Chain C Binding Site BS02

Receptor Information
>4ixh Chain C (length=336) Species: 5807 (Cryptosporidium parvum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAM
DTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIG
VNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNV
VTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVA
SKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIG
DTVYKYYRGMGSVGAMKSGMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCM
GYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIV
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 chain4ixh 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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PDB4ixh Optimization of Benzoxazole-Based Inhibitors of Cryptosporidium parvum Inosine 5'-Monophosphate Dehydrogenase.
Resolution2.105 Å
Binding residue
(original residue number in PDB)		S48 M50 G216 S217 I218 C219 D252 G253 G254 G275 S276 Y299 G301 M302 G303 E329
Binding residue
(residue number reindexed from 1)		S48 M50 G174 S175 I176 C177 D210 G211 G212 G233 S234 Y257 G259 M260 G261 E273
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:4ixh, PDBe:4ixh, PDBj:4ixh
PDBsum4ixh
PubMed23668331
UniProtQ8T6T2|IMDH_CRYPV Inosine-5'-monophosphate dehydrogenase (Gene Name=56k.02)

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