Chlorine in PDB 5o3h: Human BRD2(BD2) Mutant in Complex with 9-Me-AM1

The structure of Human BRD2(BD2) Mutant in Complex with 9-Me-AM1, PDB code: 5o3h 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)	25.48 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	52.143, 71.837, 31.970, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 16.4

The binding sites of Chlorine atom in the Human BRD2(BD2) Mutant in Complex with 9-Me-AM1 (pdb code 5o3h). 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-AM1, PDB code: 5o3h:
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-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 9-Me-AM1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:12.8 occ:1.00 CLA A:9HQ501 0.0 12.8 1.0 CAB A:9HQ501 1.7 11.2 1.0 CAG A:9HQ501 2.7 10.5 1.0 CAC A:9HQ501 2.7 10.1 1.0 HAG A:9HQ501 2.8 12.6 1.0 HAC A:9HQ501 2.9 12.1 1.0 CB A:ASP434 3.7 12.5 1.0 CAD A:9HQ501 4.0 9.3 1.0 CAF A:9HQ501 4.0 10.2 1.0 O A:HOH800 4.0 40.2 1.0 OD2 A:ASP434 4.1 23.8 1.0 SD A:MET438 4.1 13.2 1.0 O A:HOH730 4.2 29.8 1.0 O A:HOH737 4.2 36.5 1.0 CG A:ASP434 4.4 18.8 1.0 CAE A:9HQ501 4.5 9.1 1.0 O A:HOH827 4.6 36.9 1.0 HAD A:9HQ501 4.8 11.2 1.0 CZ2 A:TRP370 4.8 12.1 1.0 C A:ASP434 4.9 9.6 1.0 HAF A:9HQ501 4.9 12.2 1.0 N A:VAL435 4.9 7.7 1.0 CA A:ASP434 4.9 10.1 1.0

Chlorine binding site 2 out of 2 in the Human BRD2(BD2) Mutant in Complex with 9-Me-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 9-Me-AM1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:7.3 occ:0.50 O A:HOH643 3.1 9.6 1.0 NH1 A:ARG419 3.2 7.0 1.0 CD A:ARG419 3.8 6.7 1.0 CA A:ALA416 4.0 6.3 1.0 CB A:ALA416 4.2 6.9 1.0 CZ A:ARG419 4.3 6.8 1.0 N A:ALA416 4.4 4.9 1.0 O A:HOH759 4.4 13.9 1.0 NE A:ARG419 4.5 6.0 1.0 O A:HOH665 4.7 10.2 1.0 O A:HOH686 4.7 16.3 1.0 C A:ALA415 4.8 6.5 1.0 O A:ALA415 4.9 5.0 1.0 CG A:ARG419 5.0 6.2 1.0 CB A:ARG419 5.0 5.0 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