Structure of PDB 6cdy Chain B Binding Site BS01

Receptor Information
>6cdy Chain B (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARGLGTARLQLVEFSAFVEPPDAVDSYQRHLFVHISQAPPLESVDVRQIY
DKFPEKKGGLRELYDRGPPHAFFLVKFWADLNWGGFYGVSSQYESLEHMT
LTCSSKVCSFGKQVVEKVETERAQLEDGRFVYRLLRSPMCEYLVNFLHKL
RQLPERYMMNSVLENFTILQVVTNRDTQELLLCTAYVFEVSTSERGAQHH
IYRLVRD
Ligand information
Ligand IDEY1
InChIInChI=1S/C20H24N4OS/c25-18(11-26-19-21-12-22-24-19)23-17-3-1-16(2-4-17)20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15H,5-11H2,(H,23,25)(H,21,22,24)/t13-,14+,15-,20-
InChIKeyUUKXOVBCMOZQNC-PVGDPBLGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
ACDLabs 12.01c1cc(ccc1C24CC3CC(CC(C2)C3)C4)NC(=O)CSc5nncn5
OpenEye OEToolkits 2.0.6c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)CSc5[nH]cnn5
FormulaC20 H24 N4 O S
Name2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain6cdy Chain B Residue 501 [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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PDB6cdy Lats1/2 Sustain Intestinal Stem Cells and Wnt Activation through TEAD-Dependent and Independent Transcription.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		F233 F251 V329 S345 C380 L383 L387 F406 I408
Binding residue
(residue number reindexed from 1)		F14 F32 V89 S105 C140 L143 L147 F166 I168
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6cdy, PDBe:6cdy, PDBj:6cdy
PDBsum6cdy
PubMed32259481
UniProtQ15562|TEAD2_HUMAN Transcriptional enhancer factor TEF-4 (Gene Name=TEAD2)

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