Structure of PDB 4hav Chain C Binding Site BS01

Receptor Information
>4hav Chain C (length=1016) 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
QVLEQGSSSLIVATLESLLRYLHWIPYRYIYETNILELLSTKFMTSPDTR
AITLKCLTEVSNLKIPQDNDLIKRQTVLFFQNTLQQIATSVMPVTADLKA
TYANANGNDQSFLQDLAMFLTTYLARNRALLESDESLRELLLNAHQYLIQ
LSKIEERELFKTTLDYWHNLVADLFYEPLKKHIYEEICSQLRLVIIENMV
RPEEVLVVENDEGEIVREFVKESDTIQLYKSEREVLVYLTHLNVIDTEEI
MISKLARQIDGSEWSWHNINTLSWAIGSISGTMSEDTEKRFVVTVIKDLL
DLCVKKRGKDNKAVVASDIMYVVGQYPRFLKAHWNFLRTVILKLFEFMHE
THEGVQDMACDTFIKIVQKCKYHFVIQQPRESEPFIQTIIRDIQKTTADL
QPQQVHTFYKACGIIISEERSVAERNRLLSDLMQLPNMAWDTIVEQSTAN
PTLLLDSETVKIIANIIKTNVAVCTSMGADFYPQLGHIYYNMLQLYRAVS
SMISAQVAAEGLIATKTPKVRGLRTIKKEILKLVETYISKARNLDDVVKV
LVEPLLNAVLEDYMNNVPDARDAEVLNCMTTVVEKVGHMIPQGVILILQS
VFECTLDMINKDFTEYPEHRVEFYKLLKVINEKSFAAFLELPPAAFKLFV
DAICWAFKHNNRDVEVNGLQIALDLVKNIERMGNVPFANEFHKNYFFIFV
SETFFVLTDSDHKSGFSKQALLLMKLISLVYDNKISVPLYQEAEVPQGTS
NQVYLSQYLANMLSNAFPHLTSEQIASFLSALTKQCKDLVVFKGTLRDFL
VQIKEVGGDPTDYLFA
Ligand information
Ligand IDAA8
InChIInChI=1S/C31H48O7/c1-20(16-22(3)14-15-27(32)12-9-13-28(33)34)10-8-11-21(2)17-24(5)30(37)26(7)31(38)25(6)18-23(4)19-29(35)36/h8,11,14-17,19-20,24-27,31-32,38H,9-10,12-13,18H2,1-7H3,(H,33,34)(H,35,36)/b11-8+,15-14+,21-17+,22-16-,23-19+/t20-,24-,25+,26-,27-,31-/m1/s1
InChIKeyZSPXGPFQNYXKDF-UGWUFEAHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)O)C)O)C)C=C(C)C=CC(CCCC(=O)O)O
ACDLabs 12.01O=C(O)CCCC(O)/C=C/C(=C\C(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=C\C(=O)O)\C)C)C)C
OpenEye OEToolkits 1.7.6C[C@H](C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C(/C)\C=C\[C@@H](CCCC(=O)O)O
CACTVS 3.370C[C@H](C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O)\C=C(C)/C=C/[C@H](O)CCCC(O)=O
CACTVS 3.370C[CH](CC=CC(C)=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)CC(C)=CC(O)=O)C=C(C)C=C[CH](O)CCCC(O)=O
FormulaC31 H48 O7
NameAnguinomycin A, bound form
ChEMBL
DrugBank
ZINCZINC000098208641
PDB chain4hav 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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PDB4hav Nuclear export inhibition through covalent conjugation and hydrolysis of Leptomycin B by CRM1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K525 C539 V540 K548 I555 F572 T575 K579
Binding residue
(residue number reindexed from 1)		K489 C503 V504 K512 I519 F536 T539 K543
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:4hav, PDBe:4hav, PDBj:4hav
PDBsum4hav
PubMed23297231
UniProtP30822|XPO1_YEAST Exportin-1 (Gene Name=CRM1)

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