Chlorine in PDB 4tyl: Fragment-Based Screening of the Bromodomain of ATAD2

All present enzymatic activity of Fragment-Based Screening of the Bromodomain of ATAD2:
3.6.1.3;

The structure of Fragment-Based Screening of the Bromodomain of ATAD2, PDB code: 4tyl was solved by M.J.Harner, B.A.Chauder, J.Phan, S.W.Fesik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.18 / 1.85
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	79.492, 79.492, 137.508, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 19.7

The binding sites of Chlorine atom in the Fragment-Based Screening of the Bromodomain of ATAD2 (pdb code 4tyl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Fragment-Based Screening of the Bromodomain of ATAD2, PDB code: 4tyl:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Fragment-Based Screening of the Bromodomain of ATAD2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Screening of the Bromodomain of ATAD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1202 b:62.6 occ:1.00 O A:HOH1352 2.2 50.9 1.0 O A:HOH1365 2.2 59.1 1.0 O A:HOH1530 3.5 47.6 1.0 NH2 A:ARG1077 3.7 23.1 1.0 NH1 A:ARG1077 3.7 23.5 1.0 CZ A:ARG1077 4.2 25.0 1.0 O A:HOH1521 4.5 44.2 1.0 O A:HOH1430 4.8 39.6 1.0

Chlorine binding site 2 out of 4 in the Fragment-Based Screening of the Bromodomain of ATAD2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragment-Based Screening of the Bromodomain of ATAD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1204 b:40.2 occ:1.00 O A:HOH1366 2.1 62.6 1.0 O A:HOH1390 3.4 33.6 1.0 O A:GLU1092 3.7 24.8 1.0 CD1 A:LEU1093 3.7 27.2 1.0 N A:ASP1094 3.8 21.4 1.0 CA A:LEU1093 3.9 22.4 1.0 CD2 A:PHE1097 4.2 21.4 1.0 CG A:PHE1097 4.4 20.7 1.0 C A:LEU1093 4.4 25.3 1.0 CD1 A:PHE992 4.4 22.8 1.0 CB A:PHE1097 4.5 18.2 1.0 CG A:PHE992 4.6 20.9 1.0 C A:GLU1092 4.7 24.2 1.0 CE1 A:PHE992 4.7 24.5 1.0 CB A:LEU1093 4.7 23.4 1.0 CG A:LEU1093 4.7 28.9 1.0 CB A:ASP1094 4.7 26.3 1.0 CE2 A:PHE1097 4.8 22.1 1.0 N A:LEU1093 4.8 24.1 1.0 CD2 A:PHE992 4.9 23.4 1.0 OE1 A:GLU988 4.9 31.9 1.0 CA A:ASP1094 4.9 24.6 1.0 CD1 A:PHE1097 5.0 22.0 1.0 O A:HOH1321 5.0 24.8 1.0 O A:HOH1359 5.0 51.6 1.0 CB A:PHE992 5.0 19.6 1.0

Chlorine binding site 3 out of 4 in the Fragment-Based Screening of the Bromodomain of ATAD2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fragment-Based Screening of the Bromodomain of ATAD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1205 b:92.3 occ:0.50 O A:HOH1395 2.1 64.2 0.5 O A:HOH1387 2.2 66.6 1.0 O A:HOH1332 3.9 59.2 1.0 O A:HOH1353 4.1 41.1 1.0 NZ A:LYS1042 4.6 47.5 1.0 CE A:LYS1042 4.8 45.8 1.0 NZ A:LYS1037 4.8 30.3 1.0 CD A:LYS1042 4.9 34.4 1.0

Chlorine binding site 4 out of 4 in the Fragment-Based Screening of the Bromodomain of ATAD2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Fragment-Based Screening of the Bromodomain of ATAD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1206 b:91.6 occ:1.00 O A:HOH1514 3.6 60.8 1.0 O A:HOH1327 3.7 41.6 1.0 NH2 A:ARG1075 3.7 34.3 1.0 NE A:ARG1072 4.7 42.7 1.0 CZ A:ARG1075 4.7 31.6 1.0 NE A:ARG1075 4.9 31.4 1.0 NH2 A:ARG1072 4.9 57.1 1.0 O A:HOH1505 5.0 49.0 1.0

M.J.Harner, B.A.Chauder, J.Phan, S.W.Fesik. Fragment-Based Screening of the Bromodomain of ATAD2. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25314628
DOI: 10.1021/JM501035J