Chlorine in PDB 6b2p: Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium Tuberculosis

All present enzymatic activity of Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium Tuberculosis:
2.7.11.1;

The structure of Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium Tuberculosis, PDB code: 6b2p was solved by H.J.Zuccola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.98 / 3.01
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	117.952, 123.146, 45.193, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 25.5

The binding sites of Chlorine atom in the Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium Tuberculosis (pdb code 6b2p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium Tuberculosis, PDB code: 6b2p:

Chlorine binding site 1 out of 1 in the Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:0.8 occ:1.00 CL22 A:CJJ301 0.0 0.8 1.0 C9 A:CJJ301 1.7 0.8 1.0 C8 A:CJJ301 2.7 0.9 1.0 C10 A:CJJ301 2.8 0.2 1.0 O A:VAL95 3.0 82.7 1.0 N12 A:CJJ301 3.2 0.8 1.0 N A:GLY97 3.4 83.9 1.0 OH A:TYR94 3.5 95.2 1.0 CE1 A:TYR94 3.6 84.4 1.0 O A:GLY97 3.6 89.5 1.0 CA A:ASP96 3.7 85.1 1.0 CZ A:TYR94 3.9 92.3 1.0 N7 A:CJJ301 3.9 0.9 1.0 C A:VAL95 4.0 83.5 1.0 N11 A:CJJ301 4.0 0.8 1.0 C A:ASP96 4.1 89.3 1.0 N A:ASP96 4.2 83.2 1.0 C A:GLY97 4.4 89.1 1.0 CD2 A:LEU17 4.4 0.4 1.0 C6 A:CJJ301 4.4 0.9 1.0 CA A:GLY97 4.5 83.8 1.0 OD1 A:ASP96 4.5 0.2 1.0 C13 A:CJJ301 4.6 98.7 1.0 CD1 A:TYR94 4.6 83.9 1.0 CE A:MET145 4.6 87.8 1.0 CB A:ASP96 4.8 90.0 1.0

T.Wang, G.Bemis, B.Hanzelka, H.Zuccola, M.Wynn, C.S.Moody, J.Green, C.Locher, A.Liu, H.Gao, Y.Xu, S.Wang, J.Wang, Y.L.Bennani, J.A.Thomson, U.Muh. Mtb Pkna/Pknb Dual Inhibition Provides Selectivity Advantages For Inhibitor Design to Minimize Host Kinase Interactions. Acs Med Chem Lett V. 8 1224 2017.
ISSN: ISSN 1948-5875
PubMed: 29259738
DOI: 10.1021/ACSMEDCHEMLETT.7B00239