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Fluorine in PDB 3lak: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor:
2.7.7.49;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor, PDB code: 3lak was solved by E.B.Lansdon, M.L.Mitchell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.91 / 2.30
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 118.025, 154.603, 154.478, 90.00, 90.00, 90.00
R / Rfree (%) 24 / 28.8

Other elements in 3lak:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor (pdb code 3lak). 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 N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor, PDB code: 3lak:

Fluorine binding site 1 out of 1 in 3lak

Go back to Fluorine Binding Sites List in 3lak
Fluorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor


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 N1-Heterocycle Pyrimidinedione Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:42.0
occ:1.00
 F1 A:KR1701 0.0 42.0 1.0
C21 A:KR1701 1.4 41.4 1.0
C22 A:KR1701 2.4 41.8 1.0
N5 A:KR1701 2.4 39.8 1.0
CB A:PRO225 3.2 59.2 1.0
O A:LEU234 3.4 48.4 1.0
C A:HIS235 3.6 44.2 1.0
N A:PRO236 3.6 45.0 1.0
CA A:HIS235 3.6 43.4 1.0
CD A:PRO236 3.7 46.9 1.0
C20 A:KR1701 3.7 40.8 1.0
CE2 A:PHE227 3.7 47.5 1.0
C18 A:KR1701 3.7 42.3 1.0
CG A:PRO225 3.7 60.2 1.0
CD2 A:PHE227 3.9 46.4 1.0
CA A:PRO225 4.0 60.0 1.0
CG A:PRO236 4.0 46.9 1.0
C A:LEU234 4.0 44.9 1.0
O A:HIS235 4.1 44.1 1.0
N A:HIS235 4.2 44.3 1.0
C19 A:KR1701 4.2 41.1 1.0
CA A:PRO236 4.3 46.5 1.0
O A:HOH673 4.3 49.2 1.0
CA A:PRO226 4.4 57.4 1.0
CZ A:PHE227 4.5 48.1 1.0
N A:PHE227 4.7 54.2 1.0
N4 A:KR1701 4.8 40.0 1.0
CB A:PRO236 4.8 47.8 1.0
CG A:PHE227 4.8 48.1 1.0
CG2 A:VAL106 4.9 40.7 1.0
CB A:HIS235 4.9 40.8 1.0
C A:PRO225 5.0 59.4 1.0
C17 A:KR1701 5.0 40.6 1.0

Reference:

M.L.Mitchell, J.C.Son, I.Y.Lee, C.K.Lee, H.S.Kim, H.Guo, J.Wang, J.Hayes, M.Wang, A.Paul, E.B.Lansdon, J.M.Chen, G.Eisenberg, R.Geleziunas, L.Xu, C.U.Kim. N1-Heterocyclic Pyrimidinediones As Non-Nucleoside Inhibitors of Hiv-1 Reverse Transcriptase. Bioorg.Med.Chem.Lett. V. 20 1585 2010.
ISSN: ISSN 0960-894X
PubMed: 20137928
DOI: 10.1016/J.BMCL.2010.01.086
Page generated: Sun Dec 13 11:50:13 2020

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