Fluorine in PDB 7slr: Hiv Reverse Transcriptase with Compound PYR01

Enzymatic activity of Hiv Reverse Transcriptase with Compound PYR01

All present enzymatic activity of Hiv Reverse Transcriptase with Compound PYR01:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

Protein crystallography data

The structure of Hiv Reverse Transcriptase with Compound PYR01, PDB code: 7slr was solved by D.J.Klein, M.Zebisch, M.Gu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 93.43 / 2.18
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 117.427, 154.243, 155.561, 90, 90, 90
R / Rfree (%) 20 / 23.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hiv Reverse Transcriptase with Compound PYR01 (pdb code 7slr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Hiv Reverse Transcriptase with Compound PYR01, PDB code: 7slr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in 7slr

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Fluorine binding site 1 out of 7 in the Hiv Reverse Transcriptase with Compound PYR01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv Reverse Transcriptase with Compound PYR01 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:50.0
occ:1.00
 F6 A:9QI4000 0.0 50.0 1.0
C20 A:9QI4000 1.3 49.6 1.0
F5 A:9QI4000 2.1 49.5 1.0
C16 A:9QI4000 2.3 49.4 1.0
C15 A:9QI4000 2.9 49.5 1.0
CB A:PRO95 3.4 44.9 1.0
C17 A:9QI4000 3.4 49.1 1.0
CD2 A:TYR181 3.5 44.7 1.0
CD2 A:TYR188 3.8 44.3 1.0
CG A:PRO95 3.8 44.8 1.0
CE2 A:TYR181 4.0 45.3 1.0
CE2 A:TYR188 4.1 44.6 1.0
CG A:TYR181 4.2 44.0 1.0
C2 A:9QI4000 4.2 50.0 1.0
CH2 A:TRP229 4.3 45.1 1.0
CZ2 A:TRP229 4.3 45.7 1.0
CD2 A:LEU100 4.4 45.7 1.0
CB A:TYR181 4.4 44.3 1.0
F1 A:9QI4000 4.4 50.6 1.0
CZ3 A:TRP229 4.6 44.9 1.0
C18 A:9QI4000 4.6 49.3 1.0
CE2 A:TRP229 4.7 46.0 1.0
CD1 A:LEU100 4.8 45.6 1.0
CA A:PRO95 4.8 44.4 1.0
CG A:TYR188 4.9 44.4 1.0
C1 A:9QI4000 4.9 49.8 1.0
CD A:PRO95 4.9 43.2 1.0
CE3 A:TRP229 5.0 45.3 1.0
CZ A:TYR181 5.0 46.2 1.0

Fluorine binding site 2 out of 7 in 7slr

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Fluorine binding site 2 out of 7 in the Hiv Reverse Transcriptase with Compound PYR01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv Reverse Transcriptase with Compound PYR01 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:49.5
occ:1.00
 F5 A:9QI4000 0.0 49.5 1.0
C20 A:9QI4000 1.4 49.6 1.0
F6 A:9QI4000 2.1 50.0 1.0
C16 A:9QI4000 2.4 49.4 1.0
C15 A:9QI4000 2.9 49.5 1.0
CD1 A:LEU100 3.3 45.6 1.0
C17 A:9QI4000 3.5 49.1 1.0
CD2 A:LEU100 3.8 45.7 1.0
CG A:LEU100 3.8 45.3 1.0
CZ3 A:TRP229 3.9 44.9 1.0
CB A:PRO95 4.0 44.9 1.0
C2 A:9QI4000 4.2 50.0 1.0
CH2 A:TRP229 4.3 45.1 1.0
CE3 A:TRP229 4.3 45.3 1.0
CA A:PRO97 4.5 44.6 1.0
N A:PRO97 4.6 44.4 1.0
CD1 A:LEU234 4.7 51.4 1.0
C18 A:9QI4000 4.7 49.3 1.0
C A:HIS96 4.7 43.5 1.0
C A:PRO95 4.7 43.5 1.0
CD2 A:LEU234 4.7 52.3 1.0
O A:PRO95 4.8 43.4 1.0
O A:HIS96 4.8 43.0 1.0
CZ2 A:TRP229 4.8 45.7 1.0
CD2 A:TRP229 4.9 45.6 1.0
C1 A:9QI4000 5.0 49.8 1.0
CA A:PRO95 5.0 44.4 1.0

Fluorine binding site 3 out of 7 in 7slr

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Fluorine binding site 3 out of 7 in the Hiv Reverse Transcriptase with Compound PYR01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hiv Reverse Transcriptase with Compound PYR01 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:52.1
occ:1.00
 F2 A:9QI4000 0.0 52.1 1.0
C13 A:9QI4000 1.4 50.9 1.0
F1 A:9QI4000 2.2 50.6 1.0
C14 A:9QI4000 2.4 50.8 1.0
C4 A:9QI4000 2.4 50.2 1.0
N A:9QI4000 2.7 50.0 1.0
F4 A:9QI4000 2.7 50.6 1.0
O A:HOH4154 2.9 46.9 1.0
CD1 A:TYR181 3.1 44.4 1.0
CE1 A:TYR181 3.2 45.5 1.0
CG1 A:VAL179 3.4 53.2 1.0
F3 A:9QI4000 3.5 51.2 1.0
CD2 A:LEU100 3.6 45.7 1.0
C3 A:9QI4000 3.6 50.1 1.0
C5 A:9QI4000 3.9 50.4 1.0
O A:HOH4242 4.1 64.5 1.0
CG A:TYR181 4.1 44.0 1.0
O A:9QI4000 4.1 50.4 1.0
CZ A:TYR181 4.2 46.2 1.0
CB A:VAL179 4.3 53.2 1.0
CG A:LEU100 4.7 45.3 1.0
CB A:TYR181 4.8 44.3 1.0
C15 A:9QI4000 4.8 49.5 1.0
C12 A:9QI4000 4.8 50.1 1.0
N1 A:9QI4000 4.8 51.0 1.0
CB A:LEU100 4.8 45.0 1.0
CD2 A:TYR181 4.9 44.7 1.0
OH A:TYR181 4.9 47.0 1.0
CE2 A:TYR181 4.9 45.3 1.0
O A:TYR188 4.9 46.9 1.0
C2 A:9QI4000 5.0 50.0 1.0

Fluorine binding site 4 out of 7 in 7slr

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Fluorine binding site 4 out of 7 in the Hiv Reverse Transcriptase with Compound PYR01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hiv Reverse Transcriptase with Compound PYR01 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:50.6
occ:1.00
 F4 A:9QI4000 0.0 50.6 1.0
C14 A:9QI4000 1.4 50.8 1.0
F3 A:9QI4000 2.2 51.2 1.0
C13 A:9QI4000 2.4 50.9 1.0
F2 A:9QI4000 2.7 52.1 1.0
N A:GLY190 3.0 50.6 1.0
C4 A:9QI4000 3.1 50.2 1.0
CA A:GLY190 3.1 52.3 1.0
N A:9QI4000 3.3 50.0 1.0
CB A:VAL179 3.5 53.2 1.0
F1 A:9QI4000 3.5 50.6 1.0
CG1 A:VAL179 3.6 53.2 1.0
O A:VAL179 3.7 51.5 1.0
C A:VAL189 3.8 49.8 1.0
O A:HOH4154 3.9 46.9 1.0
CG A:LYS103 3.9 60.7 1.0
C A:GLY190 4.0 53.9 1.0
C3 A:9QI4000 4.0 50.1 1.0
CG2 A:VAL106 4.2 55.9 1.0
O A:GLY190 4.3 53.6 1.0
C A:VAL179 4.3 51.9 1.0
O A:TYR188 4.3 46.9 1.0
CG2 A:VAL179 4.4 53.0 1.0
CA A:VAL189 4.4 48.8 1.0
C5 A:9QI4000 4.5 50.4 1.0
CA A:VAL179 4.5 53.5 1.0
O A:9QI4000 4.5 50.4 1.0
O A:VAL189 4.5 49.9 1.0
CD A:LYS103 4.7 65.8 1.0
C A:TYR188 4.7 46.4 1.0
N A:VAL189 4.7 47.3 1.0
CB A:LYS103 4.8 56.4 1.0
CE A:LYS103 4.9 70.4 1.0

Fluorine binding site 5 out of 7 in 7slr

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Fluorine binding site 5 out of 7 in the Hiv Reverse Transcriptase with Compound PYR01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Hiv Reverse Transcriptase with Compound PYR01 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:51.2
occ:1.00
 F3 A:9QI4000 0.0 51.2 1.0
C14 A:9QI4000 1.4 50.8 1.0
F4 A:9QI4000 2.2 50.6 1.0
C13 A:9QI4000 2.4 50.9 1.0
C4 A:9QI4000 2.9 50.2 1.0
F1 A:9QI4000 2.9 50.6 1.0
O A:9QI4000 2.9 50.4 1.0
C3 A:9QI4000 3.1 50.1 1.0
C A:VAL189 3.2 49.8 1.0
C A:TYR188 3.2 46.4 1.0
N A:GLY190 3.2 50.6 1.0
N A:VAL189 3.3 47.3 1.0
O A:TYR188 3.3 46.9 1.0
F2 A:9QI4000 3.5 52.1 1.0
CG1 A:VAL106 3.6 55.4 1.0
CA A:VAL189 3.6 48.8 1.0
O A:VAL189 3.6 49.9 1.0
CA A:GLY190 3.7 52.3 1.0
CG2 A:VAL106 3.8 55.9 1.0
CB A:TYR188 3.8 45.1 1.0
N A:9QI4000 3.9 50.0 1.0
CA A:TYR188 4.0 45.8 1.0
CB A:VAL106 4.2 55.6 1.0
C2 A:9QI4000 4.2 50.0 1.0
C12 A:9QI4000 4.3 50.1 1.0
O A:VAL179 4.4 51.5 1.0
CA A:VAL106 4.7 56.4 1.0
C5 A:9QI4000 4.7 50.4 1.0
C A:9QI4000 4.9 49.6 1.0
O A:THR107 4.9 53.1 1.0
C15 A:9QI4000 4.9 49.5 1.0
N1 A:9QI4000 5.0 51.0 1.0
N A:THR107 5.0 55.2 1.0
C1 A:9QI4000 5.0 49.8 1.0

Fluorine binding site 6 out of 7 in 7slr

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Fluorine binding site 6 out of 7 in the Hiv Reverse Transcriptase with Compound PYR01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Hiv Reverse Transcriptase with Compound PYR01 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:50.6
occ:1.00
 F1 A:9QI4000 0.0 50.6 1.0
C13 A:9QI4000 1.4 50.9 1.0
F2 A:9QI4000 2.2 52.1 1.0
C14 A:9QI4000 2.4 50.8 1.0
C4 A:9QI4000 2.4 50.2 1.0
O A:9QI4000 2.6 50.4 1.0
C3 A:9QI4000 2.8 50.1 1.0
F3 A:9QI4000 2.9 51.2 1.0
C15 A:9QI4000 3.1 49.5 1.0
C2 A:9QI4000 3.2 50.0 1.0
CD1 A:TYR181 3.3 44.4 1.0
CB A:TYR188 3.5 45.1 1.0
CG A:TYR181 3.5 44.0 1.0
F4 A:9QI4000 3.5 50.6 1.0
N A:9QI4000 3.5 50.0 1.0
CB A:TYR181 3.6 44.3 1.0
O A:TYR188 3.8 46.9 1.0
CD2 A:LEU100 4.0 45.7 1.0
CE1 A:TYR181 4.0 45.5 1.0
C12 A:9QI4000 4.2 50.1 1.0
C A:TYR188 4.3 46.4 1.0
C16 A:9QI4000 4.3 49.4 1.0
CD2 A:TYR181 4.3 44.7 1.0
F6 A:9QI4000 4.4 50.0 1.0
C1 A:9QI4000 4.4 49.8 1.0
CG A:TYR188 4.5 44.4 1.0
CA A:TYR188 4.5 45.8 1.0
CD2 A:TYR188 4.5 44.3 1.0
C5 A:9QI4000 4.6 50.4 1.0
N A:TYR181 4.6 46.2 1.0
CZ A:TYR181 4.7 46.2 1.0
CA A:TYR181 4.8 45.0 1.0
CG1 A:VAL179 4.8 53.2 1.0
CE2 A:TYR181 4.9 45.3 1.0
N1 A:9QI4000 4.9 51.0 1.0
C20 A:9QI4000 4.9 49.6 1.0
O A:HOH4154 4.9 46.9 1.0
CD1 A:LEU100 4.9 45.6 1.0

Fluorine binding site 7 out of 7 in 7slr

Go back to Fluorine Binding Sites List in 7slr
Fluorine binding site 7 out of 7 in the Hiv Reverse Transcriptase with Compound PYR01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Hiv Reverse Transcriptase with Compound PYR01 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4000

b:56.9
occ:1.00
 F A:9QI4000 0.0 56.9 1.0
C9 A:9QI4000 1.4 55.4 1.0
C10 A:9QI4000 2.3 54.9 1.0
C8 A:9QI4000 2.4 54.5 1.0
CB A:PRO225 3.2 62.8 1.0
CE2 A:PHE227 3.4 56.1 1.0
N2 A:9QI4000 3.6 54.4 1.0
C7 A:9QI4000 3.6 53.5 1.0
CG A:PRO225 3.7 63.8 1.0
CD2 A:PHE227 3.9 55.7 1.0
N A:PRO236 3.9 56.1 1.0
CA A:PRO236 3.9 56.0 1.0
C A:HIS235 4.0 55.6 1.0
O A:LEU234 4.0 50.9 1.0
CG A:PRO236 4.1 57.3 1.0
C11 A:9QI4000 4.1 53.8 1.0
O A:HIS235 4.2 55.8 1.0
CD A:PRO236 4.3 56.0 1.0
CZ A:PHE227 4.4 55.1 1.0
CB A:VAL106 4.5 55.6 1.0
CA A:PRO225 4.5 62.3 1.0
CB A:PRO236 4.5 56.6 1.0
CD A:PRO225 4.6 62.9 1.0
CA A:HIS235 4.7 54.1 1.0
C A:LEU234 4.7 50.6 1.0
C6 A:9QI4000 4.9 52.3 1.0
O2 A:9QI4000 4.9 49.7 1.0
CG1 A:VAL106 4.9 55.4 1.0

Reference:

C.J.Balibar, D.J.Klein, B.Zamlynny, T.L.Diamond, Z.Fang, C.A.Cheney, M.Bukhtiyarova, Y.Ou, M.Xu, L.Ba, S.Carroll, A.El Marrouni, J.Fay, A.Forster, S.L.Goh, M.Gu, D.Krosky, P.Sheth, D.Wang, G.Wu, M.Zebisch, P.Zuck, J.Grobler, D.Hazuda, B.J.Howell, A.Converso. Potent Targeted Activator of Cell Kill (Tack) Molecules Eliminate Hiv-1 Infected Cells To Be Published.
Page generated: Fri Aug 2 13:01:34 2024

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