Structure of PDB 8hq3 Chain C Binding Site BS01

Receptor Information
>8hq3 Chain C (length=994) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEGILDFSNDLDIALLDQVVSTFYQGEGVQQKQAQEILTKFQDNPDAWE
KVDQILQFSTNPQSKFIALSILDKLITRKWKLLPNDHRIGIRNFVVGMII
SMCQDDEVFKTQKNLINKSDLTLVQILKQEWPQNWPEFIPELIGSSSSSV
NVCENNMIVLKLLSEEVFDFSAEQMTQAKALHLKNSMSKEFEQIFKLCFQ
VLEQGSSSSLIVATLESLLRYLHWIPYRYIYETNILELLSTKFMTSPDTR
AITLKCLTEVSNLKIPQDNDLIKRQTVLFFQNTLQQIATSVMPVTADLKA
TYANANGNDQSFLQDLAMFLTTYLARNRALLESDESLRELLLNAHQYLIQ
LSKIEERELFKTTLDYWHNLVADLFYEPLKKHIYEEICSQLRLVIIENMV
RPEEIQLYKSEREVLVYLTHLNVIDTEEIMISKLARQIDGSEWSWHNINT
LSWAIGSISGTMSEDTEKRFVVTVIKDLLGLCEQKRGKDNKAVVARDIMY
VVGEYPRFLKAHWNFLRTVILKLFEFMHETHEGVQDMACDTFIKIVQKCK
YHFVIQQPRESEPFIQTIIRDIQKTTADLQPQQVHTFYKACGIIISEERS
VAERNRLLSDLMQLPNMAWDTIVEQSTANPTLLLDSETVKIIANIIKTNV
AVCTSMGADFYPQLGHIYYNMLQLYRAVSSMISTQVAAEGLIATKTPKVR
GLRTIKKEILKLVETYISKARNLDDVVKVLVEPLLNAVLEDYMNNVPDAR
DAEVLNCMTTVVEKVGHMIPQGVILILQSVFECTLDMINKDFTEYPEHRV
EFYKLLKVINEKSFAAFLELPPAAFKLFVDAICWAFKHNNRDVEVNGLQI
ALDLVKNIERMGNVPFANEFHKNYFFIFVSETFFVLTDSDHKSGFSKQAL
LLMKLISLVYDNKISVPLYQEAEVPQGTSNQVYLSQYLANMLSNAFPHLT
SEQIASFLSALTKQCKDLVVFKGTLRDFLVQIKEVGGDPTDYLF
Ligand information
Ligand IDMI8
InChIInChI=1S/C29H48N2O5/c1-7-9-27-22(5)26(33)18-28(36-27)25(31)11-8-10-19(2)14-21(4)15-20(3)12-13-24(32)16-23(30)17-29(34)35-6/h7-13,15,21-28,32-33H,14,16-18,30-31H2,1-6H3/b9-7+,11-8+,13-12+,19-10+,20-15-/t21-,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyPLLUXUKFSITXBR-HOMQWXGGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)C[C@@H](N)C[C@@H](O)/C=C/C(C)=C\[C@H](C)C/C(C)=C/C=C/[C@@H](N)[C@@H]1C[C@@H](O)[C@H](C)[C@@H](O1)\C=C\C
OpenEye OEToolkits 2.0.7CC=CC1C(C(CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CC(CC(=O)OC)N)O)N)O)C
OpenEye OEToolkits 2.0.7C/C=C/[C@H]1[C@H]([C@@H](C[C@H](O1)[C@@H](/C=C/C=C(\C)/C[C@@H](C)/C=C(/C)\C=C\[C@@H](C[C@@H](CC(=O)OC)N)O)N)O)C
CACTVS 3.385COC(=O)C[CH](N)C[CH](O)C=CC(C)=C[CH](C)CC(C)=CC=C[CH](N)[CH]1C[CH](O)[CH](C)[CH](O1)C=CC
FormulaC29 H48 N2 O5
Namemethyl (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{R})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoate
ChEMBL
DrugBank
ZINC
PDB chain8hq3 Chain C Residue 1124 [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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PDB8hq3 Discovery of Aminoratjadone Derivatives as Potent Noncovalent CRM1 Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C539 K548 I555 F572 T575 F583
Binding residue
(residue number reindexed from 1)		C482 K491 I498 F515 T518 F526
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8hq3, PDBe:8hq3, PDBj:8hq3
PDBsum8hq3
PubMed37595020
UniProtP30822|XPO1_YEAST Exportin-1 (Gene Name=CRM1)

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