Structure of PDB 4xy8 Chain A Binding Site BS01

Receptor Information
>4xy8 Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SKERLLALKRSMS
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 chain4xy8 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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PDB4xy8 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
Resolution1.7 Å
Binding residue
(original residue number in PDB)
F44 F47 V49 I53 N100 Y106
Binding residue
(residue number reindexed from 1)
F23 F26 V28 I32 N79 Y85
Annotation score1
Binding affinityMOAD: Kd=397nM
PDBbind-CN: -logKd/Ki=6.40,Kd=397nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4xy8, PDBe:4xy8, PDBj:4xy8
PDBsum4xy8
PubMed25703523
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

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