Chlorine in PDB 5o3e: Human BRD2(BD2) Mutant in Complex with Me-AM1

The structure of Human BRD2(BD2) Mutant in Complex with Me-AM1, PDB code: 5o3e 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)	35.98 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	52.177, 71.950, 31.917, 90.00, 90.00, 90.00
R / Rfree (%)	13.2 / 16.5

The binding sites of Chlorine atom in the Human BRD2(BD2) Mutant in Complex with Me-AM1 (pdb code 5o3e). 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 Me-AM1, PDB code: 5o3e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human BRD2(BD2) Mutant in Complex with 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 Me-AM1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:13.9 occ:1.00 CLA A:9HW501 0.0 13.9 1.0 CAB A:9HW501 1.7 10.1 1.0 CAG A:9HW501 2.7 9.7 1.0 CAC A:9HW501 2.7 9.6 1.0 HAG A:9HW501 2.8 11.7 1.0 HAC A:9HW501 2.8 11.5 1.0 CE A:MET438 3.6 9.1 0.4 CB A:ASP434 3.7 12.1 1.0 CAF A:9HW501 4.0 8.1 1.0 CAD A:9HW501 4.0 9.7 1.0 SD A:MET438 4.0 7.2 0.6 O A:HOH801 4.2 30.0 1.0 OD2 A:ASP434 4.2 18.6 1.0 O A:HOH726 4.4 32.7 1.0 O A:HOH738 4.4 31.4 1.0 CG A:ASP434 4.5 15.9 1.0 CAE A:9HW501 4.5 8.0 1.0 O A:HOH816 4.5 30.0 1.0 CZ2 A:TRP370 4.6 9.4 1.0 SD A:MET438 4.6 9.6 0.4 HAF A:9HW501 4.8 9.8 1.0 HAD A:9HW501 4.8 11.6 1.0 N A:VAL435 4.8 6.9 1.0 C A:ASP434 4.8 9.0 1.0 CE A:MET438 4.9 7.7 0.6 CA A:ASP434 4.9 9.6 1.0

Chlorine binding site 2 out of 2 in the Human BRD2(BD2) Mutant in Complex with 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 Me-AM1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:7.8 occ:0.50 O A:HOH642 3.1 9.6 1.0 NH1 A:ARG419 3.2 6.1 1.0 CD A:ARG419 3.8 6.1 1.0 CA A:ALA416 4.0 6.3 1.0 CB A:ALA416 4.3 6.5 1.0 CZ A:ARG419 4.3 5.9 1.0 N A:ALA416 4.4 5.7 1.0 O A:HOH747 4.4 13.1 1.0 NE A:ARG419 4.5 5.4 1.0 O A:HOH783 4.5 36.8 1.0 O A:HOH694 4.6 18.1 1.0 O A:HOH650 4.7 10.2 1.0 C A:ALA415 4.8 4.9 1.0 O A:ALA415 4.9 4.4 1.0 CG A:ARG419 5.0 6.1 1.0 CB A:ARG419 5.0 4.8 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