Structure of PDB 4tte Chain A Binding Site BS01

Receptor Information

>4tte 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

InChI=1S/C13H14N2O3/c1-7-12(8(2)18-15-7)9-4-10(13(16)17-3)6-11(14)5-9/h4-6H,14H2,1-3H3

CEGDWRFGPGOTIM-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(OC)c1cc(cc(N)c1)c2c(onc2C)C
CACTVS 3.385	COC(=O)c1cc(N)cc(c1)c2c(C)onc2C
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2cc(cc(c2)N)C(=O)OC

Formula

C13 H14 N2 O3

Name

methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate

ZINC000223767827

PDB chain

4tte Chain A Residue 1204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	4tte Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	V1008 P1012 N1064 I1074
Binding residue (residue number reindexed from 1)	V30 P34 N86 I96
Annotation score	1
Binding affinity	MOAD: Kd=202uM PDBbind-CN: -logKd/Ki=3.69,Kd=202uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4tte, PDBe:4tte, PDBj:4tte
PDBsum	4tte
PubMed	25486442
UniProt	Q6PL18\|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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