Structure of PDB 6hie Chain A Binding Site BS01

Receptor Information

>6hie 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 ID

G7Q

InChI

InChI=1S/C18H26F2N4O2S/c1-12(25)14-11-27-17(22-14)23-16(26)15-10-21-7-9-24(15)8-4-13-2-5-18(19,20)6-3-13/h11,13,15,21H,2-10H2,1H3,(H,22,23,26)/t15-/m1/s1

InChIKey

XAAULFWATXYIOV-OAHLLOKOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)c1csc(n1)NC(=O)C2CNCCN2CCC3CCC(CC3)(F)F
CACTVS 3.385	CC(=O)c1csc(NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)n1
CACTVS 3.385	CC(=O)c1csc(NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)n1
OpenEye OEToolkits 2.0.6	CC(=O)c1csc(n1)NC(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F

Formula

C18 H26 F2 N4 O2 S

Name

(2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

PDB chain

6hie Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6hie Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Resolution	2.05 Å
Binding residue (original residue number in PDB)	Y1063 N1064 D1068 G1070 D1071 I1074
Binding residue (residue number reindexed from 1)	Y85 N86 D90 G92 D93 I96
Annotation score	1
Binding affinity	BindingDB: Kd=25000nM,IC50=15000nM

Enzymatic activity

Enzyme Commision number

3.6.1.-

External links

PDB	RCSB:6hie, PDBe:6hie, PDBj:6hie
PDBsum	6hie
PubMed	32832026
UniProt	Q6PL18\|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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