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Chlorine in PDB 5ad2: Bivalent Binding to Bet Bromodomains

Protein crystallography data

The structure of Bivalent Binding to Bet Bromodomains, PDB code: 5ad2 was solved by M.J.Waring, H.Chen, A.A.Rabow, G.Walker, R.Bobby, S.Boiko, R.H.Bradbury, R.Callis, I.Dale, D.Daniels, L.Flavell, G.Holdgate, T.A.Jowitt, A.Kikhney, M.Mcalister, D.Ogg, J.Patel, P.Petteruti, G.R.Robb, M.Robers, N.Stratton, D.I.Svergun, W.Wang, D.Whittaker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.13 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.620, 59.620, 106.770, 90.00, 90.00, 90.00
R / Rfree (%) 17.95 / 23.63

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Bivalent Binding to Bet Bromodomains (pdb code 5ad2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bivalent Binding to Bet Bromodomains, PDB code: 5ad2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5ad2

Go back to Chlorine Binding Sites List in 5ad2
Chlorine binding site 1 out of 2 in the Bivalent Binding to Bet Bromodomains


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bivalent Binding to Bet Bromodomains within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1169

b:19.0
occ:0.50
CL A:ETU1169 0.0 19.0 0.5
N A:ETU1169 1.2 16.2 0.5
C3 A:ETU1169 1.3 17.1 0.5
C23 A:ETU1169 1.3 13.9 0.5
C22 A:ETU1169 1.7 17.3 0.5
C2 A:ETU1169 2.5 15.4 0.5
N4 A:ETU1169 2.7 15.2 0.5
N5 A:ETU1169 2.7 16.4 0.5
C4 A:ETU1169 2.8 17.2 0.5
O B:PRO82 3.1 10.9 1.0
N6 A:ETU1169 3.2 14.9 0.5
O A:ETU1169 3.3 14.1 0.5
N1 A:ETU1169 3.4 17.4 0.5
C1 A:ETU1169 3.5 17.2 0.5
O B:HOH2048 3.7 11.6 1.0
CB B:PRO82 3.8 15.4 1.0
C21 A:ETU1169 3.9 16.8 0.5
N3 A:ETU1169 3.9 14.6 0.5
C B:PRO82 3.9 14.5 1.0
O B:HOH2047 3.9 30.3 1.0
CG2 B:VAL87 4.0 17.2 1.0
CE1 B:PHE83 4.1 16.2 1.0
CD1 B:ILE146 4.1 13.8 1.0
CD1 B:PHE83 4.3 16.1 1.0
CA B:PRO82 4.4 14.3 1.0
CZ B:PHE83 4.4 14.5 1.0
CG1 B:ILE146 4.4 17.2 1.0
C A:ETU1169 4.5 16.2 0.5
C18 A:ETU1169 4.5 17.8 0.5
O A:HOH2143 4.7 15.8 1.0
N B:PHE83 4.7 12.8 1.0
O B:HOH2070 4.8 20.6 1.0
C5 A:ETU1169 4.9 16.8 0.5
CG B:PHE83 4.9 14.0 1.0
O B:HOH2090 4.9 15.1 1.0
CE2 B:PHE83 4.9 16.4 1.0

Chlorine binding site 2 out of 2 in 5ad2

Go back to Chlorine Binding Sites List in 5ad2
Chlorine binding site 2 out of 2 in the Bivalent Binding to Bet Bromodomains


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bivalent Binding to Bet Bromodomains within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1169

b:18.1
occ:0.50
CL A:ETU1169 0.0 18.1 0.5
N A:ETU1169 1.1 11.4 0.5
C3 A:ETU1169 1.3 10.2 0.5
C23 A:ETU1169 1.3 11.6 0.5
C22 A:ETU1169 1.7 16.0 0.5
C2 A:ETU1169 2.5 11.4 0.5
C4 A:ETU1169 2.6 8.3 0.5
N5 A:ETU1169 2.7 14.8 0.5
N4 A:ETU1169 2.7 14.6 0.5
O A:PRO82 3.1 16.4 1.0
N6 A:ETU1169 3.2 13.3 0.5
O A:ETU1169 3.3 8.9 0.5
N1 A:ETU1169 3.5 12.2 0.5
C1 A:ETU1169 3.5 13.3 0.5
O A:HOH2057 3.7 14.3 1.0
C21 A:ETU1169 3.8 13.6 0.5
CB A:PRO82 3.9 15.5 1.0
CG2 A:VAL87 3.9 16.6 1.0
N3 A:ETU1169 3.9 13.6 0.5
C A:PRO82 3.9 16.8 1.0
O A:HOH2058 4.1 23.8 1.0
CD1 A:ILE146 4.1 16.9 1.0
CE1 A:PHE83 4.3 12.1 1.0
CA A:PRO82 4.4 14.3 1.0
C18 A:ETU1169 4.4 15.8 0.5
CD1 A:PHE83 4.5 13.2 1.0
CG1 A:ILE146 4.5 19.1 1.0
O A:HOH2094 4.6 21.3 1.0
O A:HOH2086 4.6 15.1 1.0
C A:ETU1169 4.6 13.7 0.5
CZ A:PHE83 4.7 11.4 1.0
N A:PHE83 4.8 13.8 1.0
C5 A:ETU1169 4.9 13.5 0.5

Reference:

M.J.Waring, H.Chen, A.A.Rabow, G.Walker, R.Bobby, S.Boiko, R.H.Bradbury, R.Callis, E.Clark, I.Dale, D.L.Daniels, A.Dulak, L.Flavell, G.Holdgate, T.A.Jowitt, A.Kikhney, M.Mcalister, D.Ogg, J.Patel, P.Petteruti, G.R.Robb, M.B.Robers, S.Saif, N.Stratton, D.I.Svergun, W.Wang, D.Whittaker, D.M.Wilson, Y.Yao. Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol. V. 12 1097 2016.
ISSN: ISSN 1552-4450
PubMed: 27775716
DOI: 10.1038/NCHEMBIO.2210
Page generated: Sat Dec 12 11:30:16 2020

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