Structure of PDB 5mwj Chain A Binding Site BS01

Receptor Information
>5mwj Chain A (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQGAMGSKPAYSFHVTQMQPVPFPPDALIGPGIPRHARQINTLNHGEVV
CAVTISNPTRHVYTGGKGCVKVWDISSPVSQLDCLNRDNYIRSCKLLPDG
CTLIVGGEASTLSIWDLPRIKAELTSSAPACYALAISPDSKVCFSCCSDG
NIAVWDLHNQTLVRQFQGHTDGASCIDISNDGTKLWTGGLDNTVRSWDLR
EGRQLQQHDFTSQIFSLGYCPTGEWLAVGMESSNVEVLHVNKPDKYQLHL
HESCVLSLKFAYCGKWFVSTGKDNLLNAWRTPYGASIFQSKESSSVLSCD
ISVDDKYIVTGSGDKKATVYEVIY
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 A Residue 802 [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 Y532 R534 E550 A576 Y578 L636 F661 L743
Binding residue
(residue number reindexed from 1)		C51 Y90 R92 E108 A130 Y132 L190 F215 L297
Annotation score1
Binding affinityMOAD: Kd=24.7nM
PDBbind-CN: -logKd/Ki=7.61,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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