PDB Entry (4xti)
PDB ID: 4xti Resolution: 1.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26150243 DOI: 10.1007/s00253-015-6710-2
Protein
Protein Name: Inosine-5'-monophosphate dehydrogenase
Uniprot ID/ACC: Q756Z6 (Q756Z6_ASHGO) Organism: Ashbya gossypii (strain ATCC 10895 / CBS 109.51 / FGSC 9923 / NRRL Y-1056) (Yeast) (Eremothecium gossypii)
Gene Symbol: AGOS_AER117W Gene ID: 4621182
Protein Class: OXIDOREDUCTASE
Ligand
Ligand Name:   Inosine 5′-monophosphate
Canonical SMILES:   O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O
Standard 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
HET Code:   IMP PubChem:   135398640
DrugBank:   DB04566 ChEMBL:   CHEMBL1207374
Molecular Formula:   C10H13N4O8P Mol. Weight:   348.0471 logP:   -2.1519
HBD:   5 HBA:   9
#Rotatable Bonds:   4 TPSA:   180.02
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aromatic Substitution CYS 334 A 32.95 - Purine
Binding Affinity
-