Structure of PDB 4xya Chain A Binding Site BS01

Receptor Information
>4xya Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID43S
InChIInChI=1S/C13H8BrN5O/c14-7-3-6-1-2-20-11(6)8(4-7)9-10-12(17-5-16-10)19-13(15)18-9/h1-5H,(H3,15,16,17,18,19)
InChIKeyBEMKXMYIKPJVHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1coc2c1cc(cc2c3c4c([nH]cn4)nc(n3)N)Br
ACDLabs 12.01Brc2cc1c(occ1)c(c2)c4nc(nc3c4ncn3)N
CACTVS 3.385Nc1nc2[nH]cnc2c(n1)c3cc(Br)cc4ccoc34
FormulaC13 H8 Br N5 O
Name6-(5-bromo-1-benzofuran-7-yl)-9H-purin-2-amine
ChEMBL
DrugBank
ZINCZINC000221806290
PDB chain4xya Chain A Residue 201 [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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PDB4xya 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 N99 I105
Annotation score1
Binding affinityMOAD: Kd=1370nM
PDBbind-CN: -logKd/Ki=5.86,Kd=1370nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4xya, PDBe:4xya, PDBj:4xya
PDBsum4xya
PubMed25703523
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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