PDB Entry (6sfh) |
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PDB ID: 6sfh | Resolution: 1.73 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: Q2YWJ9 (AROD_STAAB) | Organism: Staphylococcus aureus (strain bovine RF122 / ET3-1) |
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]methanaminium | ||
Canonical SMILES: [NH3+]C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O | ||
Standard InChI: InChI=1S/C8H15NO5/c9-3-8(14)2-4(7(12)13)1-5(10)6(8)11/h4-6,10-11,14H,1-3,9H2,(H,12,13)/p+1/t4-,5+,6-,8-/m0/s1 | ||
HET Code: L9Z | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C8H16NO5+ | Mol. Weight: 206.1023 | logP: -2.8242 |
HBD: 5 | HBA: 4 | |
#Rotatable Bonds: 2 | TPSA: 125.63 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | LYS 160 | A | 9.02 | 6.21 | Aminium Ion |
Binding Affinity |
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