Structure of PDB 3khj Chain A Binding Site BS01

Receptor Information

>3khj Chain A (length=302) Species: 353152 (Cryptosporidium parvum Iowa II)

TKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDT
VTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNSGGLRVGAAIGVN
EIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVT
EEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASK
FGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDT
VYKYYGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEIT
TS

Ligand information

• Ligand ID: IMP
• InChI: InChI=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
• InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
  ACDLabs 10.04: O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
  OpenEye OEToolkits 1.7.5: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
  CACTVS 3.385: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
  CACTVS 3.385: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
• Formula: C10 H13 N4 O8 P
• Name: INOSINIC ACID
• ChEMBL: CHEMBL1207374
• DrugBank: DB04566
• ZINC: ZINC000004228242
• PDB chain: 3khj Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3khj The structural basis of Cryptosporidium -specific IMP dehydrogenase inhibitor selectivity.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): S48 M50 S217 I218 D252 G275 S276
• Binding residue (residue number reindexed from 1): S46 M48 S173 I174 D208 G231 S232
• Annotation score: 4

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

External links

• PDB: RCSB:3khj, PDBe:3khj, PDBj:3khj
• PDBsum: 3khj
• PubMed: 20052976
• UniProt: Q5CPK7