PDB Entry (4clm) |
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PDB ID: 4clm | Resolution: 1.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25370445 | DOI: 10.1039/c4ob01782j | |
Protein |
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Protein Name: 3-dehydroquinate dehydratase | |
Uniprot ID/ACC: P24670 (AROD_SALTI) | Organism: Salmonella typhi |
Gene Symbol: aroD | Gene ID: - |
Protein Class: LYASE |
Ligand |
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Ligand Name: (3S,5R,7R,8S)-5,7,8-Trihydroxy-1-oxaspiro[2.5]octane-5-carboxylic acid | ||
Canonical SMILES: O[C@@H]1C[C@@](O)(C[C@]2(CO2)[C@H]1O)C(O)=O | ||
Standard InChI: InChI=1S/C8H12O6/c9-4-1-7(13,6(11)12)2-8(3-14-8)5(4)10/h4-5,9-10,13H,1-3H2,(H,11,12)/t4-,5+,7-,8+/m1/s1 | ||
HET Code: WPL | PubChem: 101889489 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C8H12O6 | Mol. Weight: 204.06339 | logP: -1.9133 |
HBD: 4 | HBA: 5 | |
#Rotatable Bonds: 1 | TPSA: 110.52 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Epoxide Opening | LYS 170 | B | 10.85 | - | Epoxide |
Binding Affinity |
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