Structure of PDB 4tz8 Chain A Binding Site BS01

Receptor Information
>4tz8 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 ID39U
InChIInChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyKRPZAWRISMXVDQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NCC(Cc2nc(sc12)N)(C)C
OpenEye OEToolkits 1.9.2CC1(Cc2c(sc(n2)N)C(=O)NC1)C
CACTVS 3.385CC1(C)CNC(=O)c2sc(N)nc2C1
FormulaC9 H13 N3 O S
Name2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
ChEMBLCHEMBL3356579
DrugBank
ZINCZINC000000261915
PDB chain4tz8 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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PDB4tz8 Fragment-Based Screening of the Bromodomain of ATAD2.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		V1008 V1013 I1074
Binding residue
(residue number reindexed from 1)		V30 V35 I96
Annotation score1
Binding affinityMOAD: Kd=500uM
PDBbind-CN: -logKd/Ki=3.30,Kd=500uM
BindingDB: Kd=500000nM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:4tz8, PDBe:4tz8, PDBj:4tz8
PDBsum4tz8
PubMed25314628
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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