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Chlorine in PDB 4z1q: Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold

Protein crystallography data

The structure of Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold, PDB code: 4z1q was solved by J.W.Setser, F.Poy, Y.Tang, S.F.Bellon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.40
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 30.293, 39.501, 57.230, 83.07, 75.35, 89.85
R / Rfree (%) 20.3 / 24.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold (pdb code 4z1q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold, PDB code: 4z1q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4z1q

Go back to Chlorine Binding Sites List in 4z1q
Chlorine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:23.1
occ:1.00
CLB A:558201 0.0 23.1 1.0
CAX A:558201 1.7 17.5 1.0
CAW A:558201 2.7 18.4 1.0
CAY A:558201 2.7 18.8 1.0
SD A:MET149 3.8 16.3 1.0
CAV A:558201 4.0 16.4 1.0
CAZ A:558201 4.0 18.5 1.0
CB A:ASP145 4.1 15.5 1.0
CAP A:558201 4.6 17.7 1.0
CZ2 A:TRP81 4.7 17.4 1.0
CE A:MET149 4.7 17.2 1.0
N A:ILE146 4.8 11.2 1.0
CH2 A:TRP81 4.8 18.6 1.0
OD2 A:ASP145 4.9 27.6 1.0
C A:ASP145 5.0 12.9 1.0

Chlorine binding site 2 out of 2 in 4z1q

Go back to Chlorine Binding Sites List in 4z1q
Chlorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:9.4
occ:1.00
CLB B:558201 0.0 9.4 1.0
CAX B:558201 1.8 9.0 1.0
CAY B:558201 2.6 8.2 1.0
CAW B:558201 2.7 8.2 1.0
SD B:MET149 3.8 13.6 1.0
CAZ B:558201 3.9 7.8 1.0
CB B:ASP145 4.0 13.0 1.0
CAV B:558201 4.0 8.4 1.0
CAP B:558201 4.5 7.8 1.0
CE B:MET149 4.7 12.9 1.0
N B:ILE146 4.7 9.0 1.0
C B:ASP145 4.8 10.2 1.0
CG B:ASP145 5.0 17.1 1.0

Reference:

A.Taylor, R.Vaswani, V.Gehling, M.Hewitt, Y.Leblanc, J.Audia, S.Bellon, R.Cummings, A.Cote, J.-C.Harmange, H.Jayaram, S.Joshi, J.Lora, J.Mertz, A.Neiss, E.Pardo, C.Nasveschuk, F.Poy, P.Sandy, J.Setser, R.Sims, Y.Tang, B.Albrecht. Discovery of Benzotriazolo[4,3-D][1,4]Diazepines As Orally-Active Inhibitors of Bet Bromodomains Acs Med.Chem.Lett. 2015.
ISSN: ISSN 1948-5875
DOI: 10.1021/ML500411H
Page generated: Sat Dec 12 11:26:46 2020

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