Bromine in PDB 8tqd: Nf-Kappa-B1 Bound with A Covalent Inhibitor

The structure of Nf-Kappa-B1 Bound with A Covalent Inhibitor, PDB code: 8tqd was solved by B.J.Hilbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.55 / 2.02
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	57.21, 57.21, 71.85, 90, 90, 120
R / Rfree (%)	18.2 / 22.7

The structure of Nf-Kappa-B1 Bound with A Covalent Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine atom in the Nf-Kappa-B1 Bound with A Covalent Inhibitor (pdb code 8tqd). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Nf-Kappa-B1 Bound with A Covalent Inhibitor, PDB code: 8tqd:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Nf-Kappa-B1 Bound with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Nf-Kappa-B1 Bound with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:77.1 occ:0.50 BR A:JMR301 0.0 77.1 0.5 C11 A:JMR301 1.9 68.5 0.5 C3 A:JMR301 2.0 63.6 0.5 C2 A:JMR301 2.9 67.2 0.5 C4 A:JMR301 2.9 60.5 0.5 C12 A:JMR301 2.9 70.3 0.5 C4 A:JMR301 2.9 58.6 0.5 C5 A:JMR301 3.1 51.9 0.5 C5 A:JMR301 3.2 50.3 0.5 O2 A:JMR301 3.7 40.7 0.5 CE2 A:TYR59 3.7 47.5 1.0 NE A:ARG56 3.7 47.5 1.0 O2 A:JMR301 3.8 41.8 0.5 CZ A:ARG56 3.9 48.5 1.0 S A:JMR301 4.0 44.1 0.5 S A:JMR301 4.0 44.0 0.5 C6 A:JMR301 4.0 42.3 0.5 C6 A:JMR301 4.0 42.1 0.5 CD A:ARG56 4.1 46.9 1.0 C3 A:JMR301 4.2 62.3 0.5 C1 A:JMR301 4.2 69.8 0.5 C1 A:JMR301 4.2 70.9 0.5 NH2 A:ARG56 4.2 47.8 1.0 C11 A:JMR301 4.2 61.2 0.5 NH1 A:ARG56 4.3 50.3 1.0 N1 A:JMR301 4.4 43.1 0.5 N1 A:JMR301 4.4 43.4 0.5 CD2 A:TYR59 4.4 44.8 1.0 O A:ALA244 4.5 69.3 1.0 CZ A:TYR59 4.6 48.0 1.0 OH A:TYR59 4.7 53.2 1.0 C2 A:JMR301 4.7 65.0 0.5 C12 A:JMR301 4.7 65.9 0.5 C7 A:JMR301 4.8 42.5 0.5 C7 A:JMR301 4.9 42.3 0.5

Bromine binding site 2 out of 2 in the Nf-Kappa-B1 Bound with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Nf-Kappa-B1 Bound with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:64.3 occ:0.50 BR A:JMR301 0.0 64.3 0.5 C3 A:JMR301 1.8 62.3 0.5 C11 A:JMR301 1.9 61.2 0.5 C2 A:JMR301 2.6 65.0 0.5 C4 A:JMR301 2.8 58.6 0.5 C12 A:JMR301 2.9 65.9 0.5 C4 A:JMR301 2.9 60.5 0.5 C5 A:JMR301 3.1 50.3 0.5 C5 A:JMR301 3.3 51.9 0.5 O1 A:JMR301 3.8 42.0 0.5 C1 A:JMR301 3.9 70.9 0.5 S A:JMR301 3.9 44.1 0.5 N1 A:JMR301 4.0 43.4 0.5 O1 A:JMR301 4.1 45.0 0.5 C11 A:JMR301 4.1 68.5 0.5 C3 A:JMR301 4.1 63.6 0.5 C1 A:JMR301 4.2 69.8 0.5 S A:JMR301 4.2 44.0 0.5 N1 A:JMR301 4.3 43.1 0.5 C12 A:JMR301 4.5 70.3 0.5 C2 A:JMR301 4.7 67.2 0.5

L.Bar-Peled, M.Hara, R.D.White, G.Kryukov, M.Maynard, B.Martin, A.Guzman-Perez. Drugmap: A Quantitative Pan-Cancer Analysis of Cysteine Ligandability To Be Published.