Structure of PDB 5mwj Chain B Binding Site BS01

Receptor Information
>5mwj Chain B (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQGAMGSKPAYSFHVMQPVPFPPDALIGPGIPRHARQINTLNHGEVVCA
VTISNPTRHVYTGGKGCVKVWDISKSPVSQLDCLNRDNYIRSCKLLPDGC
TLIVGGEASTLSIWDLTPRIKAELTSSAPACYALAISPDSKVCFSCCSDG
NIAVWDLHNQTLVRQFQGHTDGASCIDISGTKLWTGGLDNTVRSWDLREG
RQLQQHDFTSQIFSLGYCPTGEWLAVGMESSNVEVLHVNKPDKYQLHLHE
SCVLSLKFAYCGKWFVSTGKDNLLNAWRTPYGASIFQSKESSSVLSCDIS
VDDKYIVTGSGDKKATVYEVIY
Ligand information
Ligand IDEBU
InChIInChI=1S/C46H56N10O6/c47-34(24-29-12-2-1-3-13-29)40(57)53-37-26-31-28-55(39-18-7-5-15-33(31)39)22-9-8-19-46(20-11-23-56(46)42(59)36(52-41(37)58)17-10-21-50-45(48)49)44(62)54-38(43(60)61)25-30-27-51-35-16-6-4-14-32(30)35/h1-7,12-16,18,27-28,34,36-38,51H,8-11,17,19-26,47H2,(H,52,58)(H,53,57)(H,54,62)(H,60,61)(H4,48,49,50)/t34-,36-,37-,38-,46-/m0/s1
InChIKeyHTMSDDNRAPLISB-FTROUKIFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](Cc1ccccc1)C(=O)N[C@H]2Cc3cn(CCCC[C@]4(CCCN4C(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N[CH]2Cc3cn(CCCC[C]4(CCCN4C(=O)[CH](CCCNC(N)=N)NC2=O)C(=O)N[CH](Cc5c[nH]c6ccccc56)C(O)=O)c7ccccc37
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)NC2Cc3cn(c4c3cccc4)CCCCC5(CCCN5C(=O)C(NC2=O)CCCNC(=N)N)C(=O)NC(Cc6c[nH]c7c6cccc7)C(=O)O)N
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@H]1C(=O)N2CCC[C@@]2(CCCCn3cc(c4c3cccc4)C[C@@H](C(=O)N1)NC(=O)[C@H](Cc5ccccc5)N)C(=O)N[C@@H](Cc6c[nH]c7c6cccc7)C(=O)O
FormulaC46 H56 N10 O6
Namepepide inhibtor
ChEMBL
DrugBank
ZINC
PDB chain5mwj Chain B Residue 801 [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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PDB5mwj Structure-Enabled Discovery of a Stapled Peptide Inhibitor to Target the Oncogenic Transcriptional Repressor TLE1.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		C488 R534 Y578 L636 F661 L743
Binding residue
(residue number reindexed from 1)		C49 R91 Y132 L188 F213 L295
Annotation score1
Binding affinityMOAD: Kd=24.7nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5mwj, PDBe:5mwj, PDBj:5mwj
PDBsum5mwj
PubMed28326635
UniProtQ04724|TLE1_HUMAN Transducin-like enhancer protein 1 (Gene Name=TLE1)

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