Structure of PDB 6epr Chain A Binding Site BS01

Receptor Information

>6epr Chain A (length=130) Species: 9606 (Homo sapiens)

SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR

Ligand information

• Ligand ID: BQE
• InChI: InChI=1S/C23H30F2N6O2S/c1-14(32)19-20(16-10-17(26)12-28-11-16)34-22(29-19)30-21(33)18-13-27-7-9-31(18)8-4-15-2-5-23(24,25)6-3-15/h10-12,15,18,27H,2-9,13,26H2,1H3,(H,29,30,33)/t18-/m1/s1
• InChIKey: OVBCFTIQGNIZAI-GOSISDBHSA-N
• SMILES:
  CACTVS 3.385: CC(=O)C1=C(SC(N1)=NC(=O)[C@H]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4
  OpenEye OEToolkits 2.0.6: CC(=O)C1=C(SC(=NC(=O)C2CNCCN2CCC3CCC(CC3)(F)F)N1)c4cc(cnc4)N
  CACTVS 3.385: CC(=O)C1=C(SC(N1)=NC(=O)[CH]2CNCCN2CCC3CCC(F)(F)CC3)c4cncc(N)c4
  OpenEye OEToolkits 2.0.6: CC(=O)C1=C(S/C(=N\C(=O)[C@H]2CNCCN2CCC3CCC(CC3)(F)F)/N1)c4cc(cnc4)N
• Formula: C23 H30 F2 N6 O2 S
• Name: (~{N}~{Z},2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-3~{H}-1,3-thiazol-2-ylidene]-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]piperazine-2-carboxamide
• ChEMBL: CHEMBL4636300
• PDB chain: 6epr Chain A Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6epr Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
• Resolution: 2.053 Å
• Binding residue (original residue number in PDB): V1008 V1013 Y1063 N1064 D1071 I1074
• Binding residue (residue number reindexed from 1): V30 V35 Y85 N86 D93 I96
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.1.-

External links

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