PDBsum entry 6hic

Cytosolic protein

PDB id: 6hic

Contents

Protein chain

130 a.a.

Ligands

G7H ×2

SO4

Waters ×168

PDB id:

6hic

Name:

Cytosolic protein

Title:

The atad2 bromodomain in complex with compound 15

Structure:

Atpase family aaa domain-containing protein 2. Chain: a. Synonym: bromodomain of atad2. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Expressed in: escherichia coli. Expression_system_taxid: 562

Resolution:

1.77Å R-factor: 0.203 R-free: 0.225

Authors:

P.Sledz,A.Caflisch

Key ref:

A.Dolbois et al. (2020). Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. ACS Med Chem Lett, 11, 1573-1580. PubMed id: 32832026 DOI: 10.1021/acsmedchemlett.0c00080

Date:

29-Aug-18 Release date: 20-Feb-19

Protein chain

Q6PL18  (ATAD2_HUMAN) -  ATPase family AAA domain-containing protein 2 from Homo sapiens

Seq: 1390 a.a.

Struc: 130 a.a.*

* PDB and UniProt seqs differ at 2 residue positions (black crosses)

Enzyme reactions

• Enzyme class: E.C.3.6.1.- - ?????

DOI no: 10.1021/acsmedchemlett.0c00080

ACS Med Chem Lett 11:1573-1580 (2020)

PubMed id: 32832026

Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.

A.Dolbois, L.Batiste, L.Wiedmer, J.Dong, M.Brütsch, D.Huang, N.M.Deerain, D.Spiliotopoulos, I.Cheng-Sánchez, E.Laul, C.Nevado, P.Śledź, A.Caflisch.

ABSTRACT

Small molecule ligand binding to the ATAD2 bromodomain is investigated here through the synergistic combination of molecular dynamics and protein crystallography. A previously unexplored conformation of the binding pocket upon rearrangement of the gatekeeper residue Ile1074 has been found. Further, our investigations reveal how minor structural differences in the ligands result in binding with different plasticity of the ZA loop for this difficult-to-drug bromodomain.