Structure of PDB 6xju Chain C Binding Site BS01

Receptor Information
>6xju Chain C (length=1011) 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
VRPEEVLVVENEIVREFVKESDTIQLYKSEREVLVYLTHLNVIDTEEIMI
SKLARQIDGSEWSWHNINTLSWAIGSISGTMSEDTEKRFVVTVIKDLLGL
CEQKRGKDNKAVVASDIMYVVGQYPRFLKAHWNFLRTVILKLFKFMHETH
EGVQDMACDTFIKIVQKCKYHFVIQQPRESEPFIQTIIRDIQKTTADLQP
QQVHTFYKACGIIISEERSVAERNRLLSDLMQLPNMAWDTIVEQSTANPT
LLLDSETVKIIANIIKTNVAVCTSMGADFYPQLGHIYYNMLQLYRAVSSM
ISAQVAAEGLIATKTPKVRGLRTIKKEILKLVETYISKARNLDDVVKVLV
EPLLNAVLEDYMNNVPDARDAEVLNCMTTVVEKVGHMIPQGVILILQSVF
ECTLDMINKDFTEYPEHRVEFYKLLKVINEKSFAAFLELPPAAFKLFVDA
ICWAFKHNNRDVEVNGLQIALDLVKNIERMGNVPFANEFHKNYFFIFVSE
TFFVLTDSDHKSGFSKQALLLMKLISLVYDNKISVPLYQVPQGTSNQVYL
SQYLANMLSNAFPHLTSEQIASFLSALTKQCKDLVVFKGTLRDFLVQIKE
VGGDPTDYLFA
Ligand information
Ligand ID6L8
InChIInChI=1S/C17H12F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-5,7-8,13H,6H2,(H2,24,30)/t13-/m0/s1
InChIKeyWXDIWOPYNCJTLO-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)[CH](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cncnc3
ACDLabs 12.01c3c(cc(c2ncn(CC(C(=O)N)c1cncnc1)n2)cc3C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.4c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CC(c3cncnc3)C(=O)N
OpenEye OEToolkits 2.0.4c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C[C@@H](c3cncnc3)C(=O)N
CACTVS 3.385NC(=O)[C@@H](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3cncnc3
FormulaC17 H12 F6 N6 O
Name(2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide
ChEMBL
DrugBank
ZINCZINC000584904912
PDB chain6xju 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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PDB6xju Recurrent XPO1 mutations alter pathogenesis of chronic lymphocytic leukemia.
Resolution2.193 Å
Binding residue
(original residue number in PDB)		L536 C539 K548 I555 M556 F572 V576 K579 L580 F583
Binding residue
(residue number reindexed from 1)		L498 C501 K510 I517 M518 F534 V538 K541 L542 F545
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:6xju, PDBe:6xju, PDBj:6xju
PDBsum6xju
PubMed33451349
UniProtP30822|XPO1_YEAST Exportin-1 (Gene Name=CRM1)

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