Structure of PDB 6xjr Chain C Binding Site BS01

Receptor Information
>6xjr Chain C (length=1010) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMEGILDFSNDLDIALLDQVVSTFYQGSGVQQKQAQEILTKFQDNPDAW
QKADQILQFSTNPQSKFIALSILDKLITRKWKLLPNDHRIGIRNFVVGMI
ISMCQDDEVFKTQKNLINKSDLTLVQILKQEWPQNWPEFIPELIGSSSSS
VNVCENNMIVLKLLSEEVFDFSAEQMTQAKALHLKNSMSKEFEQIFKLCF
QVLEQGSSSSLIVATLESLLRYLHWIPYRYIYETNILELLSTKFMTSPDT
RAITLKCLTEVSNLKIPQDNDLIKRQTVLFFQNTLQQIATSVMPVTADLK
ATYANANGNDQSFLQDLAMFLTTYLARNRALLESDESLRELLLNAHQYLI
QLSKIEERELFKTTLDYWHNLVADLFYEPLKKHIYEEICSQLRLVIIENM
VRPEEVLVVENEIVREFVESDTIQLYKSEREVLVYLTHLNVIDTEEIMIS
KLARQIDGSEWSWHNINTLSWAIGSISGTMSEDTEKRFVVTVIKDLLGLC
EQKRGKDNKAVVASDIMYVVGQYPRFLKAHWNFLRTVILKLFKFMHETHE
GVQDMACDTFIKIVQKCKYHFVIQQPRESEPFIQTIIRDIQKTTADLQPQ
QVHTFYKACGIIISEERSVAERNRLLSDLMQLPNMAWDTIVEQSTANPTL
LLDSETVKIIANIIKTNVAVCTSMGADFYPQLGHIYYNMLQLYRAVSSMI
SAQVAAEGLIATKTPKVRGLRTIKKEILKLVETYISKARNLDDVVKVLVE
PLLNAVLEDYMNNVPDARDAEVLNCMTTVVEKVGHMIPQGVILILQSVFE
CTLDMINKDFTEYPEHRVEFYKLLKVINEKSFAAFLELPPAAFKLFVDAI
CWAFKHNNRDVEVNGLQIALDLVKNIERMGNVPFANEFHKNYFFIFVSET
FFVLTDSDHKSGFSKQALLLMKLISLVYDNKISVPLYQVPQGTSNQVYLS
QYLANMLSNAFPHLTSEQIASFLSALTKQCKDLVVFKGTLRDFLVQIKEV
GGDPTDYLFA
Ligand information
Ligand IDK85
InChIInChI=1S/C16H18F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-10H,4-5H2,1-3H3
InChIKeyQJLVYXNWBWLHFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c2cc(c1ncn(n1)CCC(=O)OC(C)C)cc(OC)c2
OpenEye OEToolkits 1.7.6CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)OC)C(F)(F)F
CACTVS 3.370COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2
FormulaC16 H18 F3 N3 O3
Namepropan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate;
KPT-185
ChEMBL
DrugBank
ZINCZINC000095921015
PDB chain6xjr Chain C Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6xjr Recurrent XPO1 mutations alter pathogenesis of chronic lymphocytic leukemia.
Resolution1.941 Å
Binding residue
(original residue number in PDB)		L536 C539 K548 I555 K579 F583 E586
Binding residue
(residue number reindexed from 1)		L497 C500 K509 I516 K540 F544 E547
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005049 nuclear export signal receptor activity
GO:0005515 protein binding
GO:0017070 U6 snRNA binding
GO:0030619 U1 snRNA binding
GO:0030620 U2 snRNA binding
GO:0030621 U4 snRNA binding
GO:0030623 U5 snRNA binding
GO:0031267 small GTPase binding
GO:0061608 nuclear import signal receptor activity
Biological Process
GO:0000055 ribosomal large subunit export from nucleus
GO:0000056 ribosomal small subunit export from nucleus
GO:0006406 mRNA export from nucleus
GO:0006409 tRNA export from nucleus
GO:0006611 protein export from nucleus
GO:0006886 intracellular protein transport
GO:0015031 protein transport
GO:0034501 protein localization to kinetochore
GO:0051168 nuclear export
GO:0051170 import into nucleus
GO:0071528 tRNA re-export from nucleus
Cellular Component
GO:0000776 kinetochore
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005816 spindle pole body
GO:0048471 perinuclear region of cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6xjr, PDBe:6xjr, PDBj:6xjr
PDBsum6xjr
PubMed33451349
UniProtP30822|XPO1_YEAST Exportin-1 (Gene Name=CRM1)

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