Structure of PDB 7afw Chain A Binding Site BS01

Receptor Information
>7afw Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDAELATRAIPELTKLLNDEDQVVVNKAAVMVHQLSKKEASRHAIMRSPQ
MVSAIVRTMQNTNDVETARCTAGTLHNLSHHREGLLAIFKSGGIPALVKM
LGSPVDSVLFYAITTLHNLLLHQEGAKMAVRLAGGLQKMVALLNKTNVKF
LAITTDCLQIL
Ligand information
Ligand IDR9Q
InChIInChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1
InChIKeyZONZPYJIOKLBIL-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1C[C@H](Oc2ccccc2C1=O)c3cccc(c3)C#N
CACTVS 3.385CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N
OpenEye OEToolkits 2.0.7CN1CC(Oc2ccccc2C1=O)c3cccc(c3)C#N
FormulaC17 H14 N2 O2
Name3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile
ChEMBL
DrugBank
ZINC
PDB chain7afw Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7afw Getting a Grip on the Undrugged: Targeting beta-Catenin with Fragment-Based Methods.
Resolution1.814 Å
Binding residue
(original residue number in PDB)		T205 N206 V208 G245 S246 P247 V248
Binding residue
(residue number reindexed from 1)		T62 N63 V65 G102 S103 P104 V105
Annotation score1
Binding affinityMOAD: Kd=915uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0045296 cadherin binding
Biological Process
GO:0007155 cell adhesion

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Molecular Function
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Biological Process
External links
PDB RCSB:7afw, PDBe:7afw, PDBj:7afw
PDBsum7afw
PubMed33275320
UniProtP35222|CTNB1_HUMAN Catenin beta-1 (Gene Name=CTNNB1)

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