Chlorine in PDB 5o3i: Human BRD2(BD2) Mutant in Complex with Al-Tbu

The structure of Human BRD2(BD2) Mutant in Complex with Al-Tbu, PDB code: 5o3i 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)	14.31 / 1.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	53.120, 72.829, 32.359, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 17.8

The binding sites of Chlorine atom in the Human BRD2(BD2) Mutant in Complex with Al-Tbu (pdb code 5o3i). 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-Tbu, PDB code: 5o3i:
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-Tbu


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-Tbu within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:20.5 occ:1.00 CLA A:9HN501 0.0 20.5 1.0 CAN A:9HN501 1.7 14.8 1.0 CAO A:9HN501 2.7 17.5 1.0 CAM A:9HN501 2.8 17.0 1.0 HAO A:9HN501 2.8 21.0 1.0 HAM A:9HN501 2.9 20.4 1.0 SD A:MET438 4.0 12.1 1.0 CAL A:9HN501 4.0 18.6 1.0 O A:HOH715 4.0 29.5 1.0 CB A:ASP434 4.1 15.1 1.0 CAP A:9HN501 4.1 16.8 1.0 OD2 A:ASP434 4.4 25.8 1.0 CAK A:9HN501 4.5 12.6 1.0 CZ2 A:TRP370 4.7 12.3 1.0 CE A:MET438 4.7 16.3 1.0 CG A:ASP434 4.7 18.7 1.0 HAL A:9HN501 4.8 22.4 1.0 HAP A:9HN501 4.8 20.2 1.0

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


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-Tbu within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:8.3 occ:0.50 O A:HOH656 3.1 11.4 1.0 NH1 A:ARG419 3.3 6.8 1.0 CD A:ARG419 3.8 8.1 1.0 CA A:ALA416 4.1 7.6 1.0 CB A:ALA416 4.3 7.8 1.0 CZ A:ARG419 4.3 6.2 1.0 N A:ALA416 4.4 6.6 1.0 NE A:ARG419 4.5 6.9 1.0 O A:HOH766 4.6 16.4 1.0 O A:HOH667 4.6 11.4 1.0 O A:HOH783 4.6 26.2 1.0 O A:HOH716 4.7 17.6 1.0 C A:ALA415 4.8 7.2 1.0 O A:ALA415 4.9 6.4 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