PDB Entry (4xti) |
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PDB ID: 4xti | Resolution: 1.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26150243 | DOI: 10.1007/s00253-015-6710-2 | |
Protein |
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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 |
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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 |
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