PDB Entry (6sfg) |
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PDB ID: 6sfg | Resolution: 1.23 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32259333 | DOI: 10.1002/chem.202000759 | |
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: {[(1S,2S,3R,5S)-5-carboxy-1,2,3-trihydroxycyclohexyl]methyl}(hydroxy)azanium | ||
Canonical SMILES: O[NH2+]C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O | ||
Standard InChI: InChI=1S/C8H15NO6/c10-5-1-4(7(12)13)2-8(14,3-9-15)6(5)11/h4-6,9-11,14-15H,1-3H2,(H,12,13)/p+1/t4-,5+,6-,8-/m0/s1 | ||
HET Code: FSQ | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C8H16NO6+ | Mol. Weight: 222.09721 | logP: -3.1135 |
HBD: 6 | HBA: 5 | |
#Rotatable Bonds: 3 | TPSA: 134.83 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | LYS 170 | A | 8.27 | 5.06 | Aminium Ion |
Binding Affinity |
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