Fluorine in PDB 4bqr: Complex with Methyl-Thiazole Compound 11

All present enzymatic activity of Complex with Methyl-Thiazole Compound 11:
1.3.1.9;

The structure of Complex with Methyl-Thiazole Compound 11, PDB code: 4bqr was solved by J.A.Read, H.Gingell, P.Madhavapeddi, P.S.Shirude, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.41 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.190, 112.664, 68.023, 90.00, 97.67, 90.00
R / Rfree (%)	18.781 / 23.209

The binding sites of Fluorine atom in the Complex with Methyl-Thiazole Compound 11 (pdb code 4bqr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Complex with Methyl-Thiazole Compound 11, PDB code: 4bqr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Complex with Methyl-Thiazole Compound 11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex with Methyl-Thiazole Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1271 b:77.2 occ:1.00 F1 A:IBH1271 0.0 77.2 1.0 C11 A:IBH1271 1.4 77.3 1.0 C12 A:IBH1271 2.3 77.3 1.0 C10 A:IBH1271 2.3 70.6 1.0 C9 A:IBH1271 2.9 63.2 1.0 N3 A:IBH1271 3.1 56.1 1.0 C8 A:IBH1271 3.1 62.5 1.0 CE1 A:PHE97 3.5 47.0 1.0 C15 A:IBH1271 3.6 74.3 1.0 C13 A:IBH1271 3.6 77.4 1.0 O A:MET98 3.6 38.0 1.0 O A:IBH1271 4.0 61.9 1.0 C7 A:IBH1271 4.0 56.5 1.0 C14 A:IBH1271 4.1 73.0 1.0 CD1 A:PHE97 4.2 43.9 1.0 N A:GLN100 4.3 39.0 1.0 CZ A:PHE97 4.3 45.4 1.0 CA A:PRO99 4.5 40.6 1.0 C A:MET98 4.5 38.7 1.0 C A:PRO99 4.6 40.8 1.0 N2 A:IBH1271 4.6 47.2 1.0 F A:IBH1271 4.7 71.6 1.0 N A:PRO99 4.9 40.3 1.0 CA A:GLN100 5.0 40.8 1.0

Fluorine binding site 2 out of 2 in the Complex with Methyl-Thiazole Compound 11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex with Methyl-Thiazole Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1271 b:71.6 occ:1.00 F A:IBH1271 0.0 71.6 1.0 C15 A:IBH1271 1.4 74.3 1.0 C10 A:IBH1271 2.3 70.6 1.0 C14 A:IBH1271 2.4 73.0 1.0 C9 A:IBH1271 2.8 63.2 1.0 CD1 A:LEU207 3.4 63.1 1.0 CB A:GLN100 3.6 40.6 1.0 C11 A:IBH1271 3.6 77.3 1.0 O A:IBH1271 3.6 61.9 1.0 C13 A:IBH1271 3.6 77.4 1.0 C8 A:IBH1271 3.7 62.5 1.0 O A:MET103 3.9 45.4 1.0 CD2 A:LEU207 3.9 61.3 1.0 CA A:GLN100 4.1 40.8 1.0 C12 A:IBH1271 4.1 77.3 1.0 CG A:LEU207 4.1 63.6 1.0 O A:HOH2030 4.6 46.7 1.0 F1 A:IBH1271 4.7 77.2 1.0 CD1 A:ILE202 4.8 58.9 1.0 N A:GLN100 4.9 39.0 1.0 C A:MET103 4.9 43.0 1.0 CG1 A:ILE202 4.9 62.6 1.0 N3 A:IBH1271 5.0 56.1 1.0

P.S.Shirude, P.Madhavapeddi, M.Naik, K.Murugan, V.Shinde, R.Nandishaiah, J.Bhat, A.Kumar, S.Hameed, G.Holdgate, G.Davies, H.Mcmiken, N.Hegde, A.Ambady, J.Venkatraman, M.Panda, B.Bandodkar, V.K.Sambandamurthy, J.A.Read. Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis. J.Med.Chem. V. 56 8533 2013.
ISSN: ISSN 0022-2623
PubMed: 24107081
DOI: 10.1021/JM4012033