PDB Entry (3cr6) |
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PDB ID: 3cr6 | Resolution: 1.22 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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Protein Name: Cellular retinoic acid-binding protein 2 | |
Uniprot ID/ACC: P29373 (RABP2_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: CRABP2 | Gene ID: 1382 |
Protein Class: TRANSPORTER |
Ligand |
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Ligand Name: Beta‐ionylideneacetaldehyde | ||
Canonical SMILES: O=C/C=C(\C)/C=C/C(C1(C)C)=C(C)CCC1 | ||
Standard InChI: InChI=1S/C15H22O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,11H,5-6,10H2,1-4H3/b8-7+,12-9+ | ||
HET Code: LSR | PubChem: 5355026 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C15H22O | Mol. Weight: 218.16707 | logP: 4.2144 |
HBD: 0 | HBA: 1 | |
#Rotatable Bonds: 3 | TPSA: 17.07 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Imine Condensation | LYS 132 | A | 3.33 | 6.82 | Aldehyde |
Binding Affinity |
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