PDB Entry (3mo7) |
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PDB ID: 3mo7 | Resolution: 1.35 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21417464 | DOI: 10.1021/jm101642g | |
Protein |
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Protein Name: Uridine 5'-monophosphate synthase | |
Uniprot ID/ACC: P11172 (UMPS_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: UMPS | Gene ID: 7372 |
Protein Class: LYASE |
Ligand |
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Ligand Name: 2'-deoxy-2'-fluoro-6-iodo-UMP | ||
Canonical SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1F)n1c(I)cc(=O)[nH]c1=O | ||
Standard InChI: InChI=1S/C9H11FIN2O8P/c10-6-7(15)3(2-20-22(17,18)19)21-8(6)13-4(11)1-5(14)12-9(13)16/h1,3,6-8,15H,2H2,(H,12,14,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1 | ||
HET Code: UFT | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C9H11FIN2O8P | Mol. Weight: 451.9282 | logP: -1.1531 |
HBD: 4 | HBA: 7 | |
#Rotatable Bonds: 4 | TPSA: 151.08 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aromatic Substitution | LYS 125 | A | 59.95 | 7.49 | Aryl Halide |
Binding Affinity |
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