Chlorine 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:

Bromine

(Br)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Nf-Kappa-B1 Bound with A Covalent Inhibitor, PDB code: 8tqd:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301 b:85.1 occ:0.50 CL A:JMR301 0.0 85.1 0.5 CL A:JMR301 0.5 82.9 0.5 C1 A:JMR301 1.6 69.8 0.5 C1 A:JMR301 1.7 70.9 0.5 C12 A:JMR301 2.4 65.9 0.5 C2 A:JMR301 2.7 65.0 0.5 C12 A:JMR301 2.7 70.3 0.5 C2 A:JMR301 2.7 67.2 0.5 C11 A:JMR301 3.7 61.2 0.5 C3 A:JMR301 3.9 63.6 0.5 C3 A:JMR301 4.0 62.3 0.5 C11 A:JMR301 4.0 68.5 0.5 C4 A:JMR301 4.3 58.6 0.5 C4 A:JMR301 4.5 60.5 0.5

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301 b:82.9 occ:0.50 CL A:JMR301 0.0 82.9 0.5 CL A:JMR301 0.5 85.1 0.5 C1 A:JMR301 1.7 69.8 0.5 C1 A:JMR301 2.0 70.9 0.5 C2 A:JMR301 2.7 67.2 0.5 C12 A:JMR301 2.7 65.9 0.5 C12 A:JMR301 2.7 70.3 0.5 C2 A:JMR301 3.1 65.0 0.5 C3 A:JMR301 4.0 63.6 0.5 C11 A:JMR301 4.0 61.2 0.5 C11 A:JMR301 4.1 68.5 0.5 C3 A:JMR301 4.3 62.3 0.5 C4 A:JMR301 4.5 58.6 0.5 C4 A:JMR301 4.7 60.5 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.