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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 4uvd:

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

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

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 4uvd

Go back to Fluorine Binding Sites List in 4uvd
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 4uvd

Go back to Fluorine Binding Sites List in 4uvd
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 4uvd

Go back to Fluorine Binding Sites List in 4uvd
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

Reference:

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.
Page generated: Sun Dec 13 12:13:34 2020

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