Structure of PDB 4xy9 Chain A Binding Site BS01

Receptor Information
>4xy9 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 ID43U
InChIInChI=1S/C12H10BrN5O/c1-19-8-3-2-6(13)4-7(8)9-10-11(16-5-15-10)18-12(14)17-9/h2-5H,1H3,(H3,14,15,16,17,18)
InChIKeyKDNVOUMYSICLPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(Br)cc1c2nc(N)nc3[nH]cnc23
OpenEye OEToolkits 1.9.2COc1ccc(cc1c2c3c([nH]cn3)nc(n2)N)Br
ACDLabs 12.01Brc3cc(c2nc(nc1c2ncn1)N)c(OC)cc3
FormulaC12 H10 Br N5 O
Name6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine
ChEMBL
DrugBank
ZINCZINC000221806218
PDB chain4xy9 Chain A Residue 202 [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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PDB4xy9 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 Q85 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 Q44 L51 N99 I105
Annotation score1
Binding affinityMOAD: Kd=4651nM
PDBbind-CN: -logKd/Ki=5.33,Kd=4651nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4xy9, PDBe:4xy9, PDBj:4xy9
PDBsum4xy9
PubMed25703523
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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