Fluorine in PDB 4cc6: 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: 4cc6 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)	42.51 / 2.01
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	171.031, 39.780, 48.950, 90.00, 89.92, 90.00
R / Rfree (%)	22.88 / 29.58

The binding sites of Fluorine atom in the Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase (pdb code 4cc6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase, PDB code: 4cc6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1311 b:41.5 occ:1.00 F12 A:L5Y1311 0.0 41.5 1.0 C11 A:L5Y1311 1.3 41.5 1.0 F13 A:L5Y1311 2.1 44.1 1.0 F14 A:L5Y1311 2.1 47.4 1.0 C9 A:L5Y1311 2.4 28.1 1.0 N8 A:L5Y1311 3.1 23.8 1.0 C10 A:L5Y1311 3.3 23.9 1.0 O A:HOH2082 3.4 29.1 1.0 H10 A:L5Y1311 3.4 23.9 1.0 CD1 A:LEU80 3.5 37.5 1.0 CH2 A:TRP302 3.9 25.2 1.0 CB A:LEU80 3.9 33.3 1.0 NZ A:LYS283 4.0 31.8 1.0 C7 A:L5Y1311 4.3 20.0 1.0 CG A:LEU80 4.3 38.0 1.0 O A:HOH2033 4.4 20.9 1.0 CE A:LYS283 4.4 27.0 1.0 CZ3 A:TRP302 4.5 24.8 1.0 C5 A:L5Y1311 4.5 26.2 1.0 OG A:SER220 4.6 34.0 1.0 CZ2 A:TRP302 4.6 25.9 1.0 CG A:PRO300 4.8 37.0 1.0 CE1 A:TYR219 4.8 18.5 1.0 C6 A:L5Y1311 4.9 24.4 1.0 CB A:SER220 4.9 26.6 1.0

Fluorine binding site 2 out of 3 in the Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 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:F1311 b:44.1 occ:1.00 F13 A:L5Y1311 0.0 44.1 1.0 C11 A:L5Y1311 1.3 41.5 1.0 F14 A:L5Y1311 2.1 47.4 1.0 F12 A:L5Y1311 2.1 41.5 1.0 C9 A:L5Y1311 2.4 28.1 1.0 N8 A:L5Y1311 2.7 23.8 1.0 CE A:LYS283 3.2 27.0 1.0 NZ A:LYS283 3.6 31.8 1.0 C10 A:L5Y1311 3.6 23.9 1.0 CB A:ALA303 3.6 24.0 1.0 H10 A:L5Y1311 3.9 23.9 1.0 CZ3 A:TRP302 3.9 24.8 1.0 CH2 A:TRP302 3.9 25.2 1.0 C7 A:L5Y1311 4.0 20.0 1.0 O A:HOH2082 4.0 29.1 1.0 CD2 A:LEU82 4.1 43.6 1.0 CD A:LYS283 4.1 17.7 1.0 CG A:PRO300 4.4 37.0 1.0 CG A:LYS283 4.4 15.1 1.0 CG A:LEU82 4.6 41.4 1.0 N16 A:L5Y1311 4.7 16.8 1.0 C5 A:L5Y1311 4.7 26.2 1.0 CE3 A:TRP302 4.8 23.5 1.0 CZ2 A:TRP302 4.8 25.9 1.0 C15 A:L5Y1311 4.9 15.7 1.0 C6 A:L5Y1311 4.9 24.4 1.0

Fluorine binding site 3 out of 3 in the Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial Dna Ligase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 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:F1311 b:47.4 occ:1.00 F14 A:L5Y1311 0.0 47.4 1.0 C11 A:L5Y1311 1.3 41.5 1.0 F13 A:L5Y1311 2.1 44.1 1.0 F12 A:L5Y1311 2.1 41.5 1.0 C9 A:L5Y1311 2.4 28.1 1.0 H10 A:L5Y1311 2.5 23.9 1.0 C10 A:L5Y1311 2.8 23.9 1.0 CG A:PRO300 3.2 37.0 1.0 CB A:LEU80 3.3 33.3 1.0 N8 A:L5Y1311 3.5 23.8 1.0 CD1 A:LEU80 3.8 37.5 1.0 CD A:PRO300 3.8 33.5 1.0 CG A:LEU80 4.1 38.0 1.0 C5 A:L5Y1311 4.2 26.2 1.0 CB A:PRO300 4.3 34.3 1.0 C A:LEU80 4.3 39.0 1.0 CD2 A:LEU82 4.4 43.6 1.0 O A:LEU80 4.4 39.0 1.0 CA A:LEU80 4.5 32.9 1.0 O A:SER81 4.5 39.5 1.0 CG A:LEU82 4.5 41.4 1.0 CH2 A:TRP302 4.6 25.2 1.0 CB A:ALA303 4.6 24.0 1.0 C7 A:L5Y1311 4.7 20.0 1.0 C A:SER81 4.7 38.8 1.0 N A:SER81 4.8 35.2 1.0 CD2 A:LEU80 4.8 38.9 1.0 CZ2 A:TRP302 4.9 25.9 1.0 C6 A:L5Y1311 4.9 24.4 1.0

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