Structure of PDB 4tu4 Chain A Binding Site BS01

Receptor Information
>4tu4 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 ID37N
InChIInChI=1S/C18H16N2O5S/c1-11-17(12(2)25-19-11)13-8-14(18(21)22)10-15(9-13)20-26(23,24)16-6-4-3-5-7-16/h3-10,20H,1-2H3,(H,21,22)
InChIKeyFFWKFJNEMDSJKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O
ACDLabs 12.01O=C(O)c2cc(cc(NS(=O)(=O)c1ccccc1)c2)c3c(onc3C)C
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc(cc(c2)NS(=O)(=O)c3ccccc3)C(=O)O
FormulaC18 H16 N2 O5 S
Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
ChEMBL
DrugBank
ZINCZINC000263620410
PDB chain4tu4 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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PDB4tu4 Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		R1007 V1008 V1013 D1014 E1017 Y1063 N1064 I1074
Binding residue
(residue number reindexed from 1)		R29 V30 V35 D36 E39 Y85 N86 I96
Annotation score1
Binding affinityMOAD: Kd=175uM
PDBbind-CN: -logKd/Ki=3.76,Kd=175uM
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:4tu4, PDBe:4tu4, PDBj:4tu4
PDBsum4tu4
PubMed25486442
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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