Fluorine in PDB 6ul5: Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor:
2.7.7.49;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor, PDB code: 6ul5 was solved by F.X.Ruiz, A.Pilch, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.27 / 2.23
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 162.488, 73.068, 109.085, 90.00, 100.29, 90.00
R / Rfree (%) 21.1 / 24.5

Other elements in 6ul5:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor (pdb code 6ul5). 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 (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor, PDB code: 6ul5:

Fluorine binding site 1 out of 1 in 6ul5

Go back to Fluorine Binding Sites List in 6ul5
Fluorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt 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 (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:49.1
occ:1.00
F A:QAG601 0.0 49.1 1.0
C19 A:QAG601 1.4 43.8 1.0
C20 A:QAG601 2.3 43.4 1.0
C18 A:QAG601 2.4 41.3 1.0
C21 A:QAG601 2.8 49.6 1.0
CE2 A:PHE227 3.3 70.4 1.0
N3 A:QAG601 3.5 53.4 1.0
CD2 A:PHE227 3.5 71.9 1.0
C2 A:QAG601 3.6 51.8 1.0
C22 A:QAG601 3.6 40.4 1.0
C17 A:QAG601 3.6 45.0 1.0
CD1 A:LEU234 3.7 59.4 1.0
C3 A:QAG601 3.8 57.4 1.0
CB A:LEU234 3.9 55.9 1.0
CG2 A:VAL106 4.1 46.0 1.0
C23 A:QAG601 4.1 39.2 1.0
CG1 A:VAL106 4.1 43.3 1.0
C1 A:QAG601 4.1 53.5 1.0
C4 A:QAG601 4.2 66.5 1.0
CZ A:PHE227 4.4 73.0 1.0
CG A:LEU234 4.5 62.2 1.0
CB A:VAL106 4.5 43.1 1.0
C7 A:QAG601 4.6 49.2 1.0
N4 A:QAG601 4.7 41.2 1.0
C5 A:QAG601 4.7 72.5 1.0
C A:QAG601 4.7 45.7 1.0
CG A:PHE227 4.7 73.0 1.0
N2 A:QAG601 4.8 44.5 1.0
C10 A:QAG601 4.8 51.9 1.0

Reference:

D.Kang, F.X.Ruiz, D.Feng, A.Pilch, T.Zhao, F.Wei, Z.Wang, Y.Sun, Z.Fang, E.De Clercq, C.Pannecouque, E.Arnold, X.Liu, P.Zhan. Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives As Novel Hiv-1 Nnrtis with Highly Improved Resistance Profiles and Low Activity For the Herg Ion Channel J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 31935327
DOI: 10.1021/ACS.JMEDCHEM.9B01769
Page generated: Sun Dec 13 13:18:14 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy