Chlorine in PDB 5o3b: Human BRD2(BD2) Mutant in Complex with Al

The structure of Human BRD2(BD2) Mutant in Complex with Al, PDB code: 5o3b was solved by A.C.Runcie, K.-H.Chan, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.04 / 1.95
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	88.075, 101.893, 123.534, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.4

The binding sites of Chlorine atom in the Human BRD2(BD2) Mutant in Complex with Al (pdb code 5o3b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human BRD2(BD2) Mutant in Complex with Al, PDB code: 5o3b:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human BRD2(BD2) Mutant in Complex with Al


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human BRD2(BD2) Mutant in Complex with Al within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:14.2 occ:1.00 CLA A:9HZ501 0.0 14.2 1.0 CAB A:9HZ501 1.7 11.1 1.0 CAG A:9HZ501 2.7 9.0 1.0 CAC A:9HZ501 2.7 6.3 1.0 HAG A:9HZ501 2.8 10.8 1.0 HAC A:9HZ501 2.8 7.6 1.0 CE A:MET438 3.4 15.4 1.0 CB A:ASP434 3.7 15.1 1.0 CAF A:9HZ501 4.0 9.0 1.0 SD A:MET438 4.0 11.7 1.0 CAD A:9HZ501 4.0 10.6 1.0 C A:ASP434 4.1 9.3 1.0 N A:VAL435 4.3 8.9 1.0 O A:HOH601 4.3 24.0 1.0 O A:ASP434 4.3 11.1 1.0 O A:HOH669 4.4 17.6 1.0 CAE A:9HZ501 4.5 11.1 1.0 CA A:ASP434 4.5 12.7 1.0 CZ2 A:TRP370 4.6 8.7 1.0 CA A:VAL435 4.7 9.6 1.0 CG A:MET438 4.8 14.5 1.0 HAF A:9HZ501 4.8 10.8 1.0 CG A:ASP434 4.8 16.6 1.0 HAD A:9HZ501 4.8 12.7 1.0 OD2 A:ASP434 4.9 19.7 1.0

Chlorine binding site 2 out of 4 in the Human BRD2(BD2) Mutant in Complex with Al


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human BRD2(BD2) Mutant in Complex with Al within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:16.9 occ:1.00 CLA B:9HZ501 0.0 16.9 1.0 CAB B:9HZ501 1.7 13.3 1.0 CAC B:9HZ501 2.7 12.5 1.0 CAG B:9HZ501 2.7 12.0 1.0 HAC B:9HZ501 2.8 15.0 1.0 HAG B:9HZ501 2.8 14.4 1.0 CB B:ASP434 3.7 15.6 1.0 SD B:MET438 3.8 18.7 1.0 CAD B:9HZ501 3.9 11.1 1.0 CAF B:9HZ501 4.0 13.6 1.0 CZ2 B:TRP370 4.3 11.9 1.0 CG B:ASP434 4.3 24.3 1.0 CAE B:9HZ501 4.5 12.8 1.0 OD2 B:ASP434 4.6 24.6 1.0 O B:HOH621 4.6 30.8 1.0 CE B:MET438 4.7 11.8 1.0 CH2 B:TRP370 4.7 11.2 1.0 HAD B:9HZ501 4.8 13.3 1.0 HAF B:9HZ501 4.8 16.3 1.0 OD1 B:ASP434 5.0 25.0 1.0

Chlorine binding site 3 out of 4 in the Human BRD2(BD2) Mutant in Complex with Al


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human BRD2(BD2) Mutant in Complex with Al within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:12.8 occ:1.00 CLA C:9HZ501 0.0 12.8 1.0 CAB C:9HZ501 1.7 13.8 1.0 CAG C:9HZ501 2.7 14.8 1.0 CAC C:9HZ501 2.7 12.4 1.0 HAG C:9HZ501 2.8 17.8 1.0 HAC C:9HZ501 2.8 14.8 1.0 O C:HOH604 3.1 29.3 1.0 O C:HOH656 3.7 26.5 1.0 CB C:ASP434 3.8 12.6 1.0 SD C:MET438 3.9 17.5 1.0 CAF C:9HZ501 4.0 12.5 1.0 OD2 C:ASP434 4.0 14.5 1.0 CAD C:9HZ501 4.0 11.2 1.0 CG C:ASP434 4.4 12.4 1.0 CAE C:9HZ501 4.5 12.0 1.0 CZ2 C:TRP370 4.6 15.0 1.0 HAF C:9HZ501 4.8 15.0 1.0 HAD C:9HZ501 4.8 13.4 1.0 O C:HOH669 4.9 28.4 1.0 O C:HOH719 4.9 23.5 1.0 C C:ASP434 5.0 11.9 1.0

Chlorine binding site 4 out of 4 in the Human BRD2(BD2) Mutant in Complex with Al


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human BRD2(BD2) Mutant in Complex with Al within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:21.6 occ:1.00 CLA D:9HZ501 0.0 21.6 1.0 CAB D:9HZ501 1.7 21.6 1.0 CAG D:9HZ501 2.7 21.8 1.0 CAC D:9HZ501 2.7 24.3 1.0 HAG D:9HZ501 2.8 26.1 1.0 HAC D:9HZ501 2.8 29.1 1.0 CB D:ASP434 3.9 23.2 1.0 CAF D:9HZ501 4.0 16.1 1.0 CAD D:9HZ501 4.0 23.1 1.0 O D:HOH682 4.1 32.6 1.0 SD D:MET438 4.4 24.0 1.0 OD2 D:ASP434 4.4 36.2 1.0 O D:HOH649 4.4 19.8 1.0 CG D:ASP434 4.5 24.2 1.0 CAE D:9HZ501 4.6 20.6 1.0 CZ2 D:TRP370 4.6 20.8 1.0 HAF D:9HZ501 4.8 19.4 1.0 HAD D:9HZ501 4.8 27.7 1.0 CH2 D:TRP370 5.0 18.8 1.0

A.C.Runcie, M.Zengerle, K.H.Chan, A.Testa, L.Van Beurden, M.G.J.Baud, O.Epemolu, L.C.J.Ellis, K.D.Read, V.Coulthard, A.Brien, A.Ciulli. Optimization of A "Bump-and-Hole" Approach to Allele-Selective Bet Bromodomain Inhibition. Chem Sci V. 9 2452 2018.
ISSN: ISSN 2041-6520
PubMed: 29732121
DOI: 10.1039/C7SC02536J