Structure of PDB 4xy8 Chain A Binding Site BS01
Receptor Information
>4xy8 Chain A (length=113) Species:
9606
(Homo sapiens) [
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STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
SKERLLALKRSMS
Ligand information
Ligand ID
43U
InChI
InChI=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)
InChIKey
KDNVOUMYSICLPF-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
COc1ccc(Br)cc1c2nc(N)nc3[nH]cnc23
OpenEye OEToolkits 1.9.2
COc1ccc(cc1c2c3c([nH]cn3)nc(n2)N)Br
ACDLabs 12.01
Brc3cc(c2nc(nc1c2ncn1)N)c(OC)cc3
Formula
C12 H10 Br N5 O
Name
6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine
ChEMBL
DrugBank
ZINC
ZINC000221806218
PDB chain
4xy8 Chain A Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
4xy8
9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
Resolution
1.7 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 score
1
Binding affinity
MOAD
: Kd=397nM
PDBbind-CN
: -logKd/Ki=6.40,Kd=397nM
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:4xy8
,
PDBe:4xy8
,
PDBj:4xy8
PDBsum
4xy8
PubMed
25703523
UniProt
Q9H8M2
|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)
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