PDB Entry (4hau)
PDB ID: 4hau Resolution: 2.0 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:   Ratjadone A
Canonical SMILES:   C/C=C/[C@H]1[C@@H](C)[C@@H](O)C[C@H](O1)[C@@H](O)/C=C/C=C(\C)C[C@H](C)/C=C(\C)/C=C/[C@H]2CC=CC(=O)O2
Standard InChI:   InChI=1S/C28H40O5/c1-6-9-26-22(5)25(30)18-27(33-26)24(29)12-7-10-19(2)16-21(4)17-20(3)14-15-23-11-8-13-28(31)32-23/h6-10,12-15,17,21-27,29-30H,11,16,18H2,1-5H3/b9-6+,12-7+,15-14+,19-10+,20-17+/t21-,22-,23+,24-,25-,26-,27-/m0/s1
HET Code:   RJA PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C28H40O5 Mol. Weight:   456.28757 logP:   4.9808
HBD:   2 HBA:   5
#Rotatable Bonds:   9 TPSA:   75.99
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 539 C 40.26 11.59 Vinyl Carbonyl
Binding Affinity
-