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Fluorine in PDB 7krf: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-(2-Cyanovinyl)-5-Fluorophenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ710)

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-(2-Cyanovinyl)-5-Fluorophenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ710)

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-(2-Cyanovinyl)-5-Fluorophenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ710):
2.7.7.49; 2.7.7.7; 3.1.26.13;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-(2-Cyanovinyl)-5-Fluorophenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ710), PDB code: 7krf was solved by N.Bertoletti, J.A.Ippolito, W.L.Jorgensen, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 57.79 / 2.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 226.002, 69.742, 105.414, 90, 105.59, 90
R / Rfree (%) 22.1 / 26.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-(2-Cyanovinyl)-5-Fluorophenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ710) (pdb code 7krf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-(2-Cyanovinyl)-5-Fluorophenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ710), PDB code: 7krf:

Fluorine binding site 1 out of 1 in 7krf

Go back to Fluorine Binding Sites List in 7krf
Fluorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-(2-Cyanovinyl)-5-Fluorophenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ710)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (E)- 4-(3-(2-Cyanovinyl)-5-Fluorophenoxy)-3-(2-(2,4-Dioxo-3,4- Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ710) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:101.5
occ:1.00
 F11 A:X2G601 0.0 101.5 1.0
C0W A:X2G601 1.4 110.0 1.0
C0X A:X2G601 2.4 101.8 1.0
C0V A:X2G601 2.4 113.0 1.0
H12 A:X2G601 2.6 122.2 1.0
H10 A:X2G601 2.6 135.6 1.0
CD2 A:LEU100 3.5 90.3 1.0
C0Y A:X2G601 3.6 113.2 1.0
C0C A:X2G601 3.6 90.6 1.0
CG A:PRO95 3.7 73.7 1.0
CD1 A:LEU100 3.7 78.0 1.0
CH2 A:TRP229 4.0 95.3 1.0
CD2 A:TYR181 4.0 88.0 1.0
C0Z A:X2G601 4.1 105.4 1.0
CG A:LEU100 4.2 80.8 1.0
CZ3 A:TRP229 4.2 96.3 1.0
CB A:PRO95 4.3 83.0 1.0
CD2 A:TYR188 4.5 95.5 1.0
CZ2 A:TRP229 4.5 95.0 1.0
CE2 A:TYR181 4.5 109.1 1.0
O0A A:X2G601 4.8 104.0 1.0
C13 A:X2G601 4.9 102.2 1.0
CE3 A:TRP229 4.9 81.9 1.0
C04 A:X2G601 5.0 101.2 1.0
CE2 A:TYR188 5.0 96.9 1.0
H16 A:X2G601 5.0 122.7 1.0

Reference:

J.A.Ippolito, H.Niu, B.Bertoletti, Z.J.Carter, S.Jin, K.A.Spasov, J.A.Cisneros, M.Valhondo, K.J.Cutrona, K.S.Anderson, W.L.Jorgensen. Covalent Inhibition of Wild-Type Hiv-1 Reverse Transcriptase Using A Fluorosulfate Warhead Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00612
Page generated: Fri Aug 2 08:29:09 2024

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