PDB Entry (3kr6) |
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PDB ID: 3kr6 | Resolution: 1.7 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20392080 | DOI: 10.1021/bi100365b | |
Protein |
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Protein Name: UDP-N-acetylglucosamine 1-carboxyvinyltransferase | |
Uniprot ID/ACC: P0A749 (MURA_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: murA | Gene ID: 58460036 |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: fosfomycin | ||
Canonical SMILES: C[C@@H]1O[C@@H]1P(O)(O)=O | ||
Standard InChI: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 | ||
HET Code: FFQ | PubChem: 446987 | |
DrugBank: DB00828 | ChEMBL: CHEMBL1757 | |
Molecular Formula: C3H7O4P | Mol. Weight: 138.0082 | logP: -0.0911 |
HBD: 2 | HBA: 2 | |
#Rotatable Bonds: 1 | TPSA: 70.06 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Epoxide Opening | CYS 115 | A | 17.08 | 14.07 | Epoxide |
Binding Affinity |
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