Structure of PDB 6en4 Chain C Binding Site BS01

Receptor Information
>6en4 Chain C (length=842) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPFLKPDDIQYFDKLLVDVDESTLSPEEQKERKIMKLLLKIKNGTPPMR
KAALRQITDKAREFGAGPLFNQILPLLMSPTLEDQERHLLVKVIDRILYK
LDDLVRPYVHKILVVIEPLLIDEDYYARVEGREIISNLAKAAGLATMIST
MRPDIDNMDEYVRNTTARAFAVVASALGIPSLLPFLKAVCKSKKSWQARH
TGIKIVQQIAILMGCAILPHLRSLVEIIEHGLVDEQQKVRTISALAIAAL
AEAATPYGIESFDSVLKPLWKGIRQHRGKGLAAFLKAIGYLIPLMDAEYA
NYYTREVMLILIREFQSPDEEMKKIVLKVVKQCCGTDGVEANYIKTEILP
PFFKHFWQHRMALDRRNYRQLVDTTVELANKVGAAEIISRIVDDLKDEAE
QYRKMVMETIEKIMGNLGAADIDHKLEEQLIDGILYAFQEQTTEDSVMLN
GFGTVVNALGKRVKPYLPQICGTVLWRLNNKSAKVRQQAADLISRTAVVM
KTCQEEKLMGHLGVVLYEYLGEEYPEVLGSILGALKAIVNVIGMHKMTPP
IKDLLPRLTPILKNRHEKVQENCIDLVGRIADRGAEYVSAREWMRICFEL
LELLKAHKKAIRRATVNTFGYIAKAIGPHDVLATLLNNLKVQERQNRVCT
TVAIAIVAETCSPFTVLPALMNEYRVPELNVQNGVLKSLSFLFEYIGEMG
KDYIYAVTPLLEDALMDRDLVHRQTASAVVQHMSLGVYGFGCEDSLNHLL
NYVWPNVFETSPHVIQAVMGALEGLRVAIGPCRMLQYCLQGLFHPARKVR
DVYWKIYNSIYIGSQDALIAHYPRIYNDDKNTYIRYELDYIL
Ligand information
Ligand IDBGZ
InChIInChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23-26,28-29,32-33,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20+,21-,23-,24+,25-,26+,28-,29-,30-/m1/s1
InChIKeySDOUORKJIJYJNW-QHOUZYGJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)\C=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)\C=C\[C@@H]2C
OpenEye OEToolkits 2.0.6CCC(C(C)C1C(O1)CC(C)C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)C)C)O
OpenEye OEToolkits 2.0.6CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@H](C)/C=C/C=C(\C)/[C@@H]2[C@H](/C=C/[C@@H]([C@](CC[C@H](CC(=O)O2)O)(C)O)OC(=O)C)C)O
CACTVS 3.385CC[CH](O)[CH](C)[CH]1O[CH]1C[CH](C)C=CC=C(C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH](OC(C)=O)C=C[CH]2C
FormulaC30 H48 O8
Name
ChEMBL
DrugBank
ZINCZINC000042880666
PDB chain6en4 Chain D Residue 104 [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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PDB6en4 Structural Basis of Splicing Modulation by Antitumor Macrolide Compounds.
Resolution3.08 Å
Binding residue
(original residue number in PDB)		K1071 R1074 R1075 V1078 V1110 F1153 Y1157
Binding residue
(residue number reindexed from 1)		K609 R612 R613 V616 V648 F691 Y695
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0000245 spliceosomal complex assembly

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6en4, PDBe:6en4, PDBj:6en4
PDBsum6en4
PubMed29656923
UniProtO75533|SF3B1_HUMAN Splicing factor 3B subunit 1 (Gene Name=SF3B1)

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