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Structure of PDB 4tyl Chain A Binding Site BS01

Receptor Information
>4tyl 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 ID39O
InChIInChI=1S/C10H13N3O/c1-6-4-8-9(5-7(6)11)13(3)10(14)12(8)2/h4-5H,11H2,1-3H3
InChIKeyDHPXTEFKFUCWDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2cc(N)c(C)cc12
ACDLabs 12.01O=C2N(c1cc(c(cc1N2C)N)C)C
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1N)N(C(=O)N2C)C
FormulaC10 H13 N3 O
Name5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one
ChEMBLCHEMBL2335381
DrugBank
ZINCZINC000004999817
PDB chain4tyl Chain A Residue 1203 [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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PDB4tyl Fragment-Based Screening of the Bromodomain of ATAD2.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V1008 V1013 Y1063 N1064 I1074
Binding residue
(residue number reindexed from 1)		V30 V35 Y85 N86 I96
Annotation score1
Binding affinityMOAD: Kd=600uM
PDBbind-CN: -logKd/Ki=3.22,Kd=600uM
BindingDB: Kd=600000nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:4tyl, PDBe:4tyl, PDBj:4tyl
PDBsum4tyl
PubMed25314628
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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