Structure of PDB 6yqs Chain AAA Binding Site BS01

Receptor Information
>6yqs Chain AAA (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMM
S
Ligand information
Ligand IDP8Z
InChIInChI=1S/C18H25N5O/c1-14-16(13-20-22(3)18(14)24)19-12-15-6-4-5-7-17(15)23-10-8-21(2)9-11-23/h4-7,13,19H,8-12H2,1-3H3
InChIKeyHONYBLSJNSYWKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C=NN(C1=O)C)NCc2ccccc2N3CCN(CC3)C
CACTVS 3.385CN1CCN(CC1)c2ccccc2CNC3=C(C)C(=O)N(C)N=C3
FormulaC18 H25 N5 O
Name2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one;
dimethyl-methylpiperazinyl-benzyl-aminopyridazinone
ChEMBLCHEMBL4648548
DrugBank
ZINC
PDB chain6yqs Chain AAA 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]
PDB6yqs Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.
Resolution1.683 Å
Binding residue
(original residue number in PDB)		F44 V49 I53 Y99 N100 Y106
Binding residue
(residue number reindexed from 1)		F23 V28 I32 Y78 N79 Y85
Annotation score1
Binding affinityBindingDB: IC50=200nM,Ki=40nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6yqs, PDBe:6yqs, PDBj:6yqs
PDBsum6yqs
PubMed32410449
UniProtQ9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)

[Back to BioLiP]