PDB Entry (5ac2) |
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PDB ID: 5ac2 | Resolution: 1.85 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26373694 | DOI: 10.1002/ANIE.201505749 | |
Protein |
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Protein Name: Retinal dehydrogenase 1 | |
Uniprot ID/ACC: P00352 (AL1A1_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: ALDH1A1 | Gene ID: 216 |
Protein Class: OXIDOREDUCTASE |
Ligand |
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Ligand Name: 1-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indol-3-yl]hexan-1-one | ||
Canonical SMILES: CCCCCC(=O)N1C[C@@H](CCl)c(c12)c3c(c(c2)O)cccc3 | ||
Standard InChI: InChI=1S/C19H22ClNO2/c1-2-3-4-9-18(23)21-12-13(11-20)19-15-8-6-5-7-14(15)17(22)10-16(19)21/h5-8,10,13,22H,2-4,9,11-12H2,1H3/t13-/m1/s1 | ||
HET Code: K9P | PubChem: 71769973 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C19H22ClNO2 | Mol. Weight: 331.1339 | logP: 4.7947 |
HBD: 1 | HBA: 2 | |
#Rotatable Bonds: 5 | TPSA: 40.54 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | CYS 302 | A | 14.43 | - | Alkyl Halide |
Binding Affinity |
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