Chlorine in PDB 5o3f: Human BRD2(BD2) Mutant in Complex with Et-AM1

The structure of Human BRD2(BD2) Mutant in Complex with Et-AM1, PDB code: 5o3f 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)	42.05 / 1.75
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	51.965, 71.548, 31.704, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 20.2

The binding sites of Chlorine atom in the Human BRD2(BD2) Mutant in Complex with Et-AM1 (pdb code 5o3f). 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 Et-AM1, PDB code: 5o3f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human BRD2(BD2) Mutant in Complex with Et-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 Et-AM1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:17.3 occ:1.00 CL A:9HT501 0.0 17.3 1.0 CAW A:9HT501 1.7 16.6 1.0 CAH A:9HT501 2.7 15.1 1.0 HAN A:9HT501 2.8 18.1 1.0 CAG A:9HT501 2.8 14.1 1.0 HAM A:9HT501 2.9 16.9 1.0 CB A:ASP434 3.8 14.9 1.0 CAJ A:9HT501 4.0 13.0 1.0 CAK A:9HT501 4.1 11.6 1.0 OD2 A:ASP434 4.2 25.5 1.0 SD A:MET438 4.2 16.4 1.0 O A:HOH747 4.4 36.5 1.0 CG A:ASP434 4.4 22.3 1.0 CAZ A:9HT501 4.5 11.7 1.0 CZ2 A:TRP370 4.7 13.0 1.0 HAP A:9HT501 4.8 15.6 1.0 HAQ A:9HT501 4.8 13.9 1.0 C A:ASP434 4.9 12.1 1.0 N A:VAL435 5.0 9.2 1.0 CA A:ASP434 5.0 11.6 1.0

Chlorine binding site 2 out of 2 in the Human BRD2(BD2) Mutant in Complex with Et-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 Et-AM1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:10.7 occ:0.50 O A:HOH628 3.1 14.9 1.0 NH1 A:ARG419 3.2 6.1 1.0 CD A:ARG419 3.8 8.8 1.0 CA A:ALA416 4.0 8.3 1.0 CZ A:ARG419 4.3 7.1 1.0 CB A:ALA416 4.3 10.5 1.0 N A:ALA416 4.3 6.7 1.0 O A:HOH704 4.4 23.8 1.0 NE A:ARG419 4.5 8.1 1.0 O A:HOH736 4.6 22.0 1.0 O A:HOH756 4.7 25.2 1.0 O A:HOH655 4.7 10.3 1.0 C A:ALA415 4.8 7.7 1.0 O A:ALA415 4.9 7.0 1.0 CG A:ARG419 5.0 7.4 1.0 CB A:ARG419 5.0 6.9 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