Structure of PDB 7q6v Chain A Binding Site BS01

Receptor Information
>7q6v 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 ID95O
InChIInChI=1S/C19H18N6O2/c1-10-22-23-17-14(20)6-12(9-24(10)17)19(27)25-15-7-11-4-2-3-5-13(11)16(25)8-21-18(15)26/h2-6,9,15-16H,7-8,20H2,1H3,(H,21,26)/t15-,16-/m0/s1
InChIKeyMHYBWRVBBIRKIQ-HOTGVXAUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(cc2N)C(=O)N3C4Cc5ccccc5C3CNC4=O
OpenEye OEToolkits 2.0.7Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O
CACTVS 3.385Cc1nnc2n1cc(cc2N)C(=O)N3[CH]4CNC(=O)[CH]3Cc5ccccc45
CACTVS 3.385Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4CNC(=O)[C@@H]3Cc5ccccc45
FormulaC19 H18 N6 O2
Name(1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
ChEMBLCHEMBL5075463
DrugBank
ZINC
PDB chain7q6v 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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PDB7q6v 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 K1011 V1013 D1014 E1017 Y1063 N1064 I1074
Binding residue
(residue number reindexed from 1)		R29 V30 F31 K33 V35 D36 E39 Y85 N86 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:7q6v, PDBe:7q6v, PDBj:7q6v
PDBsum7q6v
PubMed35133824
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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