PDB Entry (4hay) |
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PDB ID: 4hay | Resolution: 2.3 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23297231 | DOI: 10.1073/pnas.1217203110 | |
Protein |
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Protein Name: Exportin-1 | |
Uniprot ID/ACC: P30822 (XPO1_YEAST) | Organism: Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast) |
Gene Symbol: CRM1 | Gene ID: 853133 |
Protein Class: TRANSPORTER |
Ligand |
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Ligand Name: Leptomycin B | ||
Canonical SMILES: CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O | ||
Standard InChI: InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1 | ||
HET Code: LMB | PubChem: 6917907 | |
DrugBank: - | ChEMBL: CHEMBL486133 | |
Molecular Formula: C33H48O6 | Mol. Weight: 540.3451 | logP: 6.7847 |
HBD: 2 | HBA: 5 | |
#Rotatable Bonds: 15 | TPSA: 100.9 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 539 | C | 35.86 | 12.32 | Vinyl Carbonyl |
Binding Affinity |
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