Structure of PDB 7q6w Chain A Binding Site BS01

Receptor Information
>7q6w Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand ID93L
InChIInChI=1S/C24H28N8O2/c1-14-27-28-22-18(26-16-7-9-30(2)10-8-16)12-19(29-32(14)22)24(34)31-20-11-15-5-3-4-6-17(15)21(31)13-25-23(20)33/h3-6,12,16,20-21,26H,7-11,13H2,1-2H3,(H,25,33)/t20-,21-/m0/s1
InChIKeyJFALEKLXZVKEKY-SFTDATJTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4[C@H]5Cc6ccccc6[C@@H]4CNC5=O
CACTVS 3.385CN1CCC(CC1)Nc2cc(nn3c(C)nnc23)C(=O)N4[C@H]5CNC(=O)[C@@H]4Cc6ccccc56
CACTVS 3.385CN1CCC(CC1)Nc2cc(nn3c(C)nnc23)C(=O)N4[CH]5CNC(=O)[CH]4Cc6ccccc56
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4C5Cc6ccccc6C4CNC5=O
FormulaC24 H28 N8 O2
Name(1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
ChEMBLCHEMBL5077167
DrugBank
ZINC
PDB chain7q6w Chain A Residue 1204 [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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PDB7q6w Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		R1007 V1008 F1009 V1013 D1014 E1017 V1018 N1064
Binding residue
(residue number reindexed from 1)		R29 V30 F31 V35 D36 E39 V40 N86
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7q6w, PDBe:7q6w, PDBj:7q6w
PDBsum7q6w
PubMed35133824
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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