Structure of PDB 4gpt Chain C Binding Site BS01

Receptor Information
>4gpt Chain C (length=1017) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMEGILDFSNDLDIALLDQVVSTFYQGSGVQQKQAQEILTKFQDNPDAW
QKADQILQFSTNPQSKFIALSILDKLITRKWKLLPNDHRIGIRNFVVGMI
ISMCQDDEVFKTQKNLINKSDLTLVQILKQEWPQNWPEFIPELIGSSSSS
VNVCENNMIVLKLLSEEVFDFSAEQMTQAKALHLKNSMSKEFEQIFKLCF
QVLEQGSSSSLIVATLESLLRYLHWIPYRYIYETNILELLSTKFMTSPDT
RAITLKCLTEVSNLKIPQDNDLIKRQTVLFFQNTLQQIATSVMPVTADLK
ATYANANGNDQSFLQDLAMFLTTYLARNRALLESDESLRELLLNAHQYLI
QLSKIEERELFKTTLDYWHNLVADLFYEPLKKHIYEEICSQLRLVIIENM
VRPEEVLVVENDEGEIVREFVKESDTIQLYKSEREVLVYLTHLNVIDTEE
IMISKLARQIDGSEWSWHNINTLSWAIGSISGTMSEDTEKRFVVTVIKDL
LDLCVKKRGKDNKAVVASDIMYVVGQYPRFLKAHWNFLRTVILKLFEFMH
ETHEGVQDMACDTFIKIVQKCKYHFVIQQPRESEPFIQTIIRDIQKTTAD
LQPQQVHTFYKACGIIISEERSVAERNRLLSDLMQLPNMAWDTIVEQSTA
NPTLLLDSETVKIIANIIKTNVAVCTSMGADFYPQLGHIYYNMLQLYRAV
SSMISAQVAAEGLIATKTPKVRGLRTIKKEILKLVETYISKARNLDDVVK
VLVEPLLNAVLEDYMNNVPDARDAEVLNCMTTVVEKVGHMIPQGVILILQ
SVFECTLDMINKDFTEYPEHRVEFYKLLKVINEKSFAAFLELPPAAFKLF
VDAICWAFKHNNRDVEVNGLQIALDLVKNIERMGNVPFANEFHKNYFFIF
VSETFFVLTDSDHKSGFSKQALLLMKLISLVYDNKISVPLYQEAEVPQGT
SNQVYLSQYLANMLSNAFPHLTSEQIASFLSALTKQCKDLVVFKGTLRDF
LVQIKEVGGDPTDYLFA
Ligand information
Ligand ID51K
InChIInChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2
InChIKeyCSKHNYIZBSBQMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3
CACTVS 3.370FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2
ACDLabs 12.01FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nn(cn2)CCc3nnco3
FormulaC14 H9 F6 N5 O
Name2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole;
KPT-251
ChEMBL
DrugBank
ZINCZINC000095920647
PDB chain4gpt 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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PDB4gpt Antileukemic activity of nuclear export inhibitors that spare normal hematopoietic cells.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		L536 C539 K548 A552 F572 T575 K579 F583
Binding residue
(residue number reindexed from 1)		L501 C504 K513 A517 F537 T540 K544 F548
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:4gpt, PDBe:4gpt, PDBj:4gpt
PDBsum4gpt
PubMed22847027
UniProtP30822|XPO1_YEAST Exportin-1 (Gene Name=CRM1)

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