Structure of PDB 6s6j Chain B Binding Site BS01

Receptor Information
>6s6j Chain B (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQPPLESVDVRQI
YDKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWSSGGFYGVSSQYESLE
HMTLTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFL
HKLRQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGA
QHHIYRLVR
Ligand information
Ligand IDKXH
InChIInChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3
InChIKeyXOCDXRVHDVXMSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN
CACTVS 3.385CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2
FormulaC16 H19 Cl2 N3 O2
Nameethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate
ChEMBLCHEMBL5090029
DrugBank
ZINC
PDB chain6s6j Chain B Residue 502 [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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PDB6s6j Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S349 V354 Y382 F386
Binding residue
(residue number reindexed from 1)		S112 V117 Y145 F149
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6s6j, PDBe:6s6j, PDBj:6s6j
PDBsum6s6j
PubMed34509860
UniProtQ15562|TEAD2_HUMAN Transcriptional enhancer factor TEF-4 (Gene Name=TEAD2)

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