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Fluorine in PDB 4ncg: Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses

Enzymatic activity of Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses

All present enzymatic activity of Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

Protein crystallography data

The structure of Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses, PDB code: 4ncg was solved by Y.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.01 / 2.58
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 118.385, 153.618, 154.624, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 26

Other elements in 4ncg:

The structure of Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses (pdb code 4ncg). 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 Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses, PDB code: 4ncg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4ncg

Go back to Fluorine Binding Sites List in 4ncg
Fluorine binding site 1 out of 3 in the Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:66.5
occ:1.00
 F A:2KW601 0.0 66.5 1.0
C13 A:2KW601 1.3 61.3 1.0
F15 A:2KW601 2.1 58.9 1.0
F14 A:2KW601 2.1 62.8 1.0
C8 A:2KW601 2.3 58.5 1.0
O A:2KW601 2.8 61.5 1.0
C7 A:2KW601 2.9 58.7 1.0
N A:GLY190 3.1 70.2 1.0
C A:VAL189 3.1 73.0 1.0
C A:TYR188 3.2 68.4 1.0
N A:VAL189 3.3 67.1 1.0
O A:TYR188 3.3 67.5 1.0
C9 A:2KW601 3.4 59.0 1.0
O A:VAL189 3.5 72.2 1.0
CA A:GLY190 3.5 70.4 1.0
CA A:VAL189 3.6 67.5 1.0
CB A:TYR188 3.8 65.7 1.0
CG2 A:VAL106 3.9 83.4 1.0
CG1 A:VAL106 3.9 83.5 1.0
CA A:TYR188 3.9 64.5 1.0
C2 A:2KW601 4.0 66.6 1.0
C12 A:2KW601 4.3 58.1 1.0
O A:VAL179 4.4 70.7 1.0
CB A:VAL106 4.4 83.9 1.0
C10 A:2KW601 4.5 59.2 1.0
C1 A:2KW601 4.6 69.7 1.0
N11 A:2KW601 4.9 60.8 1.0
C A:GLY190 4.9 74.3 1.0
CD1 A:TYR181 4.9 72.1 1.0
C3 A:2KW601 4.9 67.0 1.0
CA A:VAL106 4.9 80.5 1.0

Fluorine binding site 2 out of 3 in 4ncg

Go back to Fluorine Binding Sites List in 4ncg
Fluorine binding site 2 out of 3 in the Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:62.8
occ:1.00
 F14 A:2KW601 0.0 62.8 1.0
C13 A:2KW601 1.4 61.3 1.0
F A:2KW601 2.1 66.5 1.0
F15 A:2KW601 2.2 58.9 1.0
C8 A:2KW601 2.4 58.5 1.0
O A:2KW601 2.7 61.5 1.0
C7 A:2KW601 2.9 58.7 1.0
CD1 A:TYR181 3.1 72.1 1.0
CB A:TYR188 3.2 65.7 1.0
C1 A:2KW601 3.2 69.7 1.0
C2 A:2KW601 3.3 66.6 1.0
O A:TYR188 3.4 67.5 1.0
C9 A:2KW601 3.5 59.0 1.0
CG A:TYR181 3.6 69.6 1.0
C A:TYR188 3.6 68.4 1.0
CB A:TYR181 3.6 65.2 1.0
CE1 A:TYR181 3.9 74.9 1.0
CA A:TYR188 4.0 64.5 1.0
CD2 A:LEU100 4.3 55.4 1.0
C12 A:2KW601 4.3 58.1 1.0
CG A:TYR188 4.4 67.0 1.0
N A:VAL189 4.4 67.1 1.0
C A:2KW601 4.5 69.2 1.0
N A:TYR181 4.5 62.2 1.0
C3 A:2KW601 4.6 67.0 1.0
CD2 A:TYR181 4.6 71.4 1.0
C10 A:2KW601 4.6 59.2 1.0
CG1 A:VAL179 4.7 74.0 1.0
CA A:TYR181 4.7 62.3 1.0
CD2 A:TYR188 4.8 67.8 1.0
N A:GLY190 4.8 70.2 1.0
CZ A:TYR181 4.9 81.0 1.0
N11 A:2KW601 4.9 60.8 1.0
C A:VAL189 5.0 73.0 1.0

Fluorine binding site 3 out of 3 in 4ncg

Go back to Fluorine Binding Sites List in 4ncg
Fluorine binding site 3 out of 3 in the Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Doravirine, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:58.9
occ:1.00
 F15 A:2KW601 0.0 58.9 1.0
C13 A:2KW601 1.4 61.3 1.0
F A:2KW601 2.1 66.5 1.0
F14 A:2KW601 2.2 62.8 1.0
C8 A:2KW601 2.5 58.5 1.0
C9 A:2KW601 2.8 59.0 1.0
CG1 A:VAL179 3.3 74.0 1.0
CB A:VAL179 3.3 74.5 1.0
N A:GLY190 3.5 70.2 1.0
C7 A:2KW601 3.7 58.7 1.0
CA A:GLY190 3.7 70.4 1.0
CD1 A:TYR181 3.7 72.1 1.0
O A:VAL179 3.9 70.7 1.0
O A:TYR188 3.9 67.5 1.0
O A:2KW601 4.1 61.5 1.0
CE1 A:TYR181 4.2 74.9 1.0
C10 A:2KW601 4.2 59.2 1.0
CG2 A:VAL179 4.2 74.6 1.0
C A:VAL189 4.2 73.0 1.0
C A:VAL179 4.3 72.0 1.0
C A:TYR188 4.4 68.4 1.0
CA A:VAL179 4.4 70.6 1.0
CA A:VAL189 4.6 67.5 1.0
C A:GLY190 4.7 74.3 1.0
O A:GLY190 4.7 72.3 1.0
N A:VAL189 4.7 67.1 1.0
CG A:TYR181 4.8 69.6 1.0
CG A:LYS103 4.8 66.6 1.0
CG2 A:VAL106 4.8 83.4 1.0
C12 A:2KW601 4.9 58.1 1.0
O A:VAL189 5.0 72.2 1.0

Reference:

B.Cote, J.D.Burch, E.Asante-Appiah, C.Bayly, L.Bedard, M.Blouin, L.C.Campeau, E.Cauchon, M.Chan, A.Chefson, N.Coulombe, W.Cromlish, S.Debnath, D.Deschenes, K.Dupont-Gaudet, J.P.Falgueyret, R.Forget, S.Gagne, D.Gauvreau, M.Girardin, S.Guiral, E.Langlois, C.S.Li, N.Nguyen, R.Papp, S.Plamondon, A.Roy, S.Roy, R.Seliniotakis, M.St-Onge, S.Ouellet, P.Tawa, J.F.Truchon, J.Vacca, M.Wrona, Y.Yan, Y.Ducharme. Discovery of Mk-1439, An Orally Bioavailable Non-Nucleoside Reverse Transcriptase Inhibitor Potent Against A Wide Range of Resistant Mutant Hiv Viruses. Bioorg.Med.Chem.Lett. V. 24 917 2014.
ISSN: ISSN 0960-894X
PubMed: 24412110
DOI: 10.1016/J.BMCL.2013.12.070
Page generated: Thu Aug 1 04:10:39 2024

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