Chlorine in PDB 5o3c: Human BRD2(BD2) Mutant in Complex with 9-Me

The structure of Human BRD2(BD2) Mutant in Complex with 9-Me, PDB code: 5o3c 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)	31.85 / 1.60
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	31.852, 52.082, 71.789, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 19.4

The binding sites of Chlorine atom in the Human BRD2(BD2) Mutant in Complex with 9-Me (pdb code 5o3c). 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 9-Me, PDB code: 5o3c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human BRD2(BD2) Mutant in Complex with 9-Me


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 9-Me within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:19.1 occ:1.00 CLA A:9J2501 0.0 19.1 1.0 CAD A:9J2501 1.7 13.7 1.0 CAE A:9J2501 2.7 15.1 1.0 CAC A:9J2501 2.7 15.4 1.0 HAE A:9J2501 2.8 18.1 1.0 HAC A:9J2501 2.8 18.5 1.0 CB A:ASP434 3.7 14.9 1.0 O A:HOH809 3.9 40.9 1.0 CAF A:9J2501 4.0 14.1 1.0 CAB A:9J2501 4.0 15.2 1.0 OD2 A:ASP434 4.1 28.9 1.0 O A:HOH735 4.2 36.8 1.0 SD A:MET438 4.4 20.5 1.0 CG A:ASP434 4.4 23.5 1.0 CAA A:9J2501 4.5 15.2 1.0 O A:HOH812 4.7 34.8 1.0 HAF A:9J2501 4.7 16.9 1.0 HAB A:9J2501 4.8 18.3 1.0 CZ2 A:TRP370 4.8 14.5 1.0 N A:VAL435 4.9 10.5 1.0 C A:ASP434 5.0 12.1 1.0 CA A:ASP434 5.0 14.3 1.0

Chlorine binding site 2 out of 2 in the Human BRD2(BD2) Mutant in Complex with 9-Me


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 9-Me within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:11.7 occ:0.50 O A:HOH636 3.1 15.1 1.0 NH1 A:ARG419 3.2 9.3 1.0 CD A:ARG419 3.8 13.7 1.0 CA A:ALA416 4.0 9.8 1.0 CB A:ALA416 4.2 9.4 1.0 CZ A:ARG419 4.2 11.9 1.0 N A:ALA416 4.3 9.3 1.0 NE A:ARG419 4.5 9.0 1.0 O A:HOH753 4.6 18.7 1.0 O A:HOH711 4.6 23.2 1.0 O A:HOH651 4.6 14.1 1.0 O A:HOH780 4.7 29.3 1.0 C A:ALA415 4.8 8.8 1.0 O A:ALA415 4.9 10.8 1.0 CG A:ARG419 5.0 8.5 1.0 CB A:ARG419 5.0 7.3 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