Chlorine in PDB 4cc5: Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase

All present enzymatic activity of Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase:
6.5.1.2;

The structure of Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase, PDB code: 4cc5 was solved by S.Howard, N.Amin, A.B.Benowitz, E.Chiarparin, H.Cui, X.Deng, T.D.Heightman, D.J.Holmes, A.Hopkins, J.Huang, Q.Jin, C.Kreatsoulas, A.C.L.Martin, F.Massey, L.Mccloskey, P.N.Mortenson, P.Pathuri, D.Tisi, P.A.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.18 / 1.88
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	170.363, 39.523, 48.587, 90.00, 90.13, 90.00
R / Rfree (%)	18.932 / 26.4

The binding sites of Chlorine atom in the Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase (pdb code 4cc5). 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 Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase, PDB code: 4cc5:

Chlorine binding site 1 out of 1 in the Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1311 b:27.7 occ:0.79 CL1 A:L5V1311 0.0 27.7 0.8 C2 A:L5V1311 1.7 23.2 0.8 N7 A:L5V1311 2.6 19.7 0.8 C3 A:L5V1311 2.7 25.9 0.8 H3 A:L5V1311 2.8 24.7 0.8 O A:HOH2240 3.6 33.5 1.0 O A:HOH2239 3.6 21.8 1.0 NZ A:LYS283 3.6 18.2 1.0 C6 A:L5V1311 3.8 17.2 0.8 N4 A:L5V1311 3.9 26.4 0.8 CD1 A:LEU80 4.1 23.8 1.0 CD2 A:LEU82 4.1 28.0 1.0 CB A:LEU80 4.1 27.9 1.0 CE A:LYS283 4.1 18.0 1.0 CE1 A:TYR219 4.2 15.2 1.0 O A:HOH2238 4.3 24.9 1.0 C5 A:L5V1311 4.4 23.0 0.8 O A:HOH2134 4.5 13.6 1.0 CG A:LEU80 4.5 26.7 1.0 CG A:LEU82 4.6 29.1 1.0 CD1 A:TYR219 4.7 15.5 1.0 CD1 A:LEU82 4.9 31.6 1.0 CH2 A:TRP302 5.0 17.1 1.0 C8 A:L5V1311 5.0 15.8 0.8

S.Howard, N.Amin, A.B.Benowitz, E.Chiarparin, H.Cui, X.Deng, T.D.Heightman, D.J.Holmes, A.Hopkins, J.Huang, Q.Jin, C.Kreatsoulas, A.C.L.Martin, F.Massey, L.Mccloskey, P.N.Mortenson, P.Pathuri, D.Tisi, P.A.Williams. Fragment-Based Discovery of 6-Azaindazoles As Inhibitors of Bacterial Dna Ligase. Acs Med.Chem.Lett. V. 4 1208 2013.
ISSN: ISSN 1948-5875
PubMed: 24900632
DOI: 10.1021/ML4003277