Fluorine in PDB 4uvd: Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6

All present enzymatic activity of Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6:
1.3.1.9;

The structure of Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6, PDB code: 4uvd was solved by J.A.Read, H.Gingell, P.Madhavapeddi, S.Ghorpade, S.Cowan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.18 / 1.82
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	97.084, 97.084, 140.729, 90.00, 90.00, 120.00
R / Rfree (%)	16.039 / 18.224

The structure of Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6 (pdb code 4uvd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6, PDB code: 4uvd:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1272 b:95.1 occ:1.00 F2 A:HRW1272 0.0 95.1 1.0 C17 A:HRW1272 1.3 91.1 1.0 F A:HRW1272 2.1 91.3 1.0 F1 A:HRW1272 2.1 96.2 1.0 C15 A:HRW1272 2.3 86.1 1.0 C14 A:HRW1272 2.7 82.5 1.0 CB A:ALA206 2.9 37.3 1.0 CB A:ALA201 3.6 32.1 1.0 C16 A:HRW1272 3.6 78.5 1.0 C13 A:HRW1272 4.1 79.1 1.0 CA A:ALA206 4.3 37.1 1.0 C A:ALA201 4.6 31.5 1.0 CA A:ALA201 4.7 31.4 1.0 C A:ALA206 4.7 41.0 1.0 C11 A:HRW1272 4.8 70.8 1.0 N A:ILE202 4.8 32.0 1.0 CG1 A:ILE202 4.8 35.9 1.0 C12 A:HRW1272 4.9 77.0 1.0 O A:ALA206 5.0 42.7 1.0 O A:ALA201 5.0 29.9 1.0

Fluorine binding site 2 out of 3 in the Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1272 b:91.3 occ:1.00 F A:HRW1272 0.0 91.3 1.0 C17 A:HRW1272 1.3 91.1 1.0 F1 A:HRW1272 2.1 96.2 1.0 F2 A:HRW1272 2.1 95.1 1.0 C15 A:HRW1272 2.3 86.1 1.0 C16 A:HRW1272 3.0 78.5 1.0 C14 A:HRW1272 3.3 82.5 1.0 CB A:ALA201 4.0 32.1 1.0 CB A:ALA198 4.2 30.4 1.0 CA A:ALA198 4.2 30.3 1.0 C11 A:HRW1272 4.3 70.8 1.0 C8 A:HRW1272 4.4 56.7 1.0 O A:ALA198 4.4 31.3 1.0 C13 A:HRW1272 4.5 79.1 1.0 N3 A:HRW1272 4.8 54.4 1.0 C A:ALA198 4.8 31.1 1.0 C12 A:HRW1272 4.9 77.0 1.0 CB A:ALA206 5.0 37.3 1.0

Fluorine binding site 3 out of 3 in the Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Pyrimidine Isoxazoles Inha in Complex with Compound 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1272 b:96.2 occ:1.00 F1 A:HRW1272 0.0 96.2 1.0 C17 A:HRW1272 1.3 91.1 1.0 F A:HRW1272 2.1 91.3 1.0 F2 A:HRW1272 2.1 95.1 1.0 C15 A:HRW1272 2.3 86.1 1.0 C16 A:HRW1272 2.8 78.5 1.0 CG1 A:ILE202 3.1 35.9 1.0 C14 A:HRW1272 3.5 82.5 1.0 O A:ALA198 3.5 31.3 1.0 CD1 A:ILE202 3.7 38.7 1.0 CB A:ALA201 3.9 32.1 1.0 N A:ILE202 4.0 32.0 1.0 CB A:ALA206 4.0 37.3 1.0 C11 A:HRW1272 4.2 70.8 1.0 CB A:ILE202 4.3 35.2 1.0 C A:ALA198 4.3 31.1 1.0 CA A:ALA198 4.4 30.3 1.0 CA A:ILE202 4.4 32.9 1.0 CB A:ALA198 4.4 30.4 1.0 C A:ALA201 4.5 31.5 1.0 CG A:LEU207 4.5 45.3 1.0 C13 A:HRW1272 4.6 79.1 1.0 CD1 A:LEU207 4.7 46.2 1.0 CA A:ALA201 4.8 31.4 1.0 C8 A:HRW1272 4.9 56.7 1.0 C12 A:HRW1272 4.9 77.0 1.0 CD2 A:LEU207 5.0 47.8 1.0

P.Madhavapeddi, R.R.Kale, S.D.Cowen, S.R.Ghorpade, G.Davies, E.V.Bellale, M.G.Kale, A.Srivastava, L.Spadola, A.Kawatkar, A.V.Raichurkar, M.Tonge, R.Nandishaiah, S.Guptha, A.Narayan, H.Gingell, D.Plant, S.Landge, S.Menasinakai, K.R.Prabhakar, V.Achar, A.Ambady, V.K.Sambandamurthy, V.Ramachandran, V.Panduga, J.Reddy, C.N.N.Kumar, P.Kaur, R.Shandil, P.S.Iyer, S.Narayanan, J.A.Read. Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To Be Published.