Structure of PDB 4tz2 Chain A Binding Site BS01

Receptor Information

>4tz2 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/C14H12N4/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,17,18)

KANPBCGVSTVENC-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Nc1cccc(c1)c2[nH]c(nn2)c3ccccc3
ACDLabs 12.01	n2nc(c1cc(ccc1)N)nc2c3ccccc3
OpenEye OEToolkits 1.9.2	c1ccc(cc1)c2[nH]c(nn2)c3cccc(c3)N

Formula

C14 H12 N4

Name

3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline

ZINC000026508125

PDB chain

4tz2 Chain A Residue 1205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	4tz2 Fragment-Based Screening of the Bromodomain of ATAD2.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	V1008 F1009 Y1021 M1029 I1056 N1064 I1074
Binding residue (residue number reindexed from 1)	V30 F31 Y43 M51 I78 N86 I96
Annotation score	1
Binding affinity	MOAD: Kd=350uM PDBbind-CN: -logKd/Ki=3.46,Kd=350uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4tz2, PDBe:4tz2, PDBj:4tz2
PDBsum	4tz2
PubMed	25314628
UniProt	Q6PL18\|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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