Chlorine in PDB 5o3g: Human BRD2(BD2) Mutant in Complex with Al-AM1

The structure of Human BRD2(BD2) Mutant in Complex with Al-AM1, PDB code: 5o3g was solved by K.-H.Chan, A.C.Runcie, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.41 / 1.85
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	73.740, 52.660, 63.120, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.6

The binding sites of Chlorine atom in the Human BRD2(BD2) Mutant in Complex with Al-AM1 (pdb code 5o3g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human BRD2(BD2) Mutant in Complex with Al-AM1, PDB code: 5o3g:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human BRD2(BD2) Mutant in Complex with Al-AM1


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-AM1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:23.9 occ:1.00 CLA A:9J8501 0.0 23.9 1.0 CAD A:9J8501 1.8 21.7 1.0 CAE A:9J8501 2.8 18.8 1.0 CAC A:9J8501 2.8 21.0 1.0 HAC A:9J8501 2.9 25.2 1.0 HAE A:9J8501 2.9 22.5 1.0 SD A:MET438 3.9 21.1 1.0 CB A:ASP434 3.9 20.8 1.0 CAB A:9J8501 4.1 19.9 1.0 CAF A:9J8501 4.1 21.2 1.0 OD2 A:ASP434 4.3 31.1 1.0 CG A:ASP434 4.5 28.7 1.0 CZ2 A:TRP370 4.7 19.1 1.0 CAA A:9J8501 4.7 18.4 1.0 CE A:MET438 4.7 18.6 1.0 HAB A:9J8501 5.0 23.9 1.0 HAF A:9J8501 5.0 25.4 1.0

Chlorine binding site 2 out of 2 in the Human BRD2(BD2) Mutant in Complex with Al-AM1


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-AM1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:33.6 occ:1.00 CLA B:9J8501 0.0 33.6 1.0 CAD B:9J8501 1.8 29.0 1.0 CAE B:9J8501 2.7 28.3 1.0 CAC B:9J8501 2.8 27.4 1.0 HAE B:9J8501 2.9 33.9 1.0 HAC B:9J8501 2.9 32.9 1.0 CB B:ASP434 3.8 27.4 1.0 CAF B:9J8501 4.0 29.1 1.0 SD B:MET438 4.1 29.8 1.0 CAB B:9J8501 4.1 29.2 1.0 OD2 B:ASP434 4.4 31.7 1.0 CG B:ASP434 4.5 29.3 1.0 CAA B:9J8501 4.6 30.2 1.0 CZ2 B:TRP370 4.7 26.1 1.0 HAF B:9J8501 4.9 34.9 1.0 CE B:MET438 4.9 26.1 1.0 HAB B:9J8501 5.0 35.0 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