PDB Entry (4hb4)
PDB ID: 4hb4 Resolution: 2.05 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23297231 DOI: 10.1073/pnas.1217203110
Protein
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
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 27.93 12.0 Vinyl Carbonyl
Binding Affinity
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