Structure of PDB 3khj Chain B Binding Site BS01

Receptor Information
>3khj Chain B (length=318) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDT
VTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIGVN
EIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVT
EEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASK
FGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDT
VYKYYRGMGSVGAMKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLG
SASIEELWKKSSYVEITT
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 chain3khj Chain B Residue 804 [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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PDB3khj The structural basis of Cryptosporidium -specific IMP dehydrogenase inhibitor selectivity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S48 M50 G216 S217 I218 C219 D252 G275 S276 G301 M302 G303 E329
Binding residue
(residue number reindexed from 1)		S46 M48 G172 S173 I174 C175 D208 G231 S232 G257 M258 G259 E269
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:3khj, PDBe:3khj, PDBj:3khj
PDBsum3khj
PubMed20052976
UniProtQ5CPK7

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