Structure of PDB 3aqa Chain A Binding Site BS01

Receptor Information
>3aqa Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMD
MGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKI
FLQKVASMPQEEQE
Ligand information
Ligand IDBYH
InChIInChI=1S/C17H16N4S2/c1-20-14-8-4-5-9-15(14)21(17(20)22)10-11-23-16-18-12-6-2-3-7-13(12)19-16/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyKDPSGIFCBZTBEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C(=S)N(CCSc2[nH]c3ccccc3n2)c4ccccc14
ACDLabs 12.01S=C2N(c1ccccc1N2CCSc4nc3ccccc3n4)C
OpenEye OEToolkits 1.7.0CN1c2ccccc2N(C1=S)CCSc3[nH]c4ccccc4n3
FormulaC17 H16 N4 S2
Name1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione
ChEMBLCHEMBL1738777
DrugBank
ZINCZINC000000034355
PDB chain3aqa 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3aqa Real-Time Imaging of Histone H4K12-Specific Acetylation Determines the Modes of Action of Histone Deacetylase and Bromodomain Inhibitors
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W97 P98 L108 N156 M165
Binding residue
(residue number reindexed from 1)		W25 P26 L36 N84 M93
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.55,Kd=28uM
BindingDB: Kd=28000nM,IC50=28000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3aqa, PDBe:3aqa, PDBj:3aqa
PDBsum3aqa
PubMed21513886
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

[Back to BioLiP]