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Fluorine in PDB 3zbx: X-Ray Structure of C-Met Kinase in Complex with Inhibitor 6- ((6-(4-Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin- 3-Yl)Methyl)Quinoline.

Enzymatic activity of X-Ray Structure of C-Met Kinase in Complex with Inhibitor 6- ((6-(4-Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin- 3-Yl)Methyl)Quinoline.

All present enzymatic activity of X-Ray Structure of C-Met Kinase in Complex with Inhibitor 6- ((6-(4-Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin- 3-Yl)Methyl)Quinoline.:
2.7.10.1;

Protein crystallography data

The structure of X-Ray Structure of C-Met Kinase in Complex with Inhibitor 6- ((6-(4-Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin- 3-Yl)Methyl)Quinoline., PDB code: 3zbx was solved by M.Mctigue, J.Wickersham, K.Ryan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.06 / 2.20
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 76.857, 94.127, 46.418, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 23.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of C-Met Kinase in Complex with Inhibitor 6- ((6-(4-Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin- 3-Yl)Methyl)Quinoline. (pdb code 3zbx). 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 X-Ray Structure of C-Met Kinase in Complex with Inhibitor 6- ((6-(4-Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin- 3-Yl)Methyl)Quinoline., PDB code: 3zbx:

Fluorine binding site 1 out of 1 in 3zbx

Go back to Fluorine Binding Sites List in 3zbx
Fluorine binding site 1 out of 1 in the X-Ray Structure of C-Met Kinase in Complex with Inhibitor 6- ((6-(4-Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin- 3-Yl)Methyl)Quinoline.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of C-Met Kinase in Complex with Inhibitor 6- ((6-(4-Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin- 3-Yl)Methyl)Quinoline. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2345

b:25.9
occ:1.00
 F21 A:6XE2345 0.0 25.9 1.0
C15 A:6XE2345 1.3 21.6 1.0
C20 A:6XE2345 2.4 21.5 1.0
C16 A:6XE2345 2.4 20.6 1.0
O A:HOH2020 3.3 60.9 1.0
ND2 A:ASN1167 3.4 13.5 1.0
OD1 A:ASP1164 3.5 16.4 1.0
O A:HOH2137 3.5 29.6 1.0
C19 A:6XE2345 3.7 17.9 1.0
C17 A:6XE2345 3.7 18.2 1.0
O A:HOH2126 3.7 27.7 1.0
O A:HOH2077 3.8 14.4 1.0
O A:HOH2193 3.8 31.3 1.0
C18 A:6XE2345 4.2 17.2 1.0
CG A:ASP1164 4.4 13.6 1.0
O A:HOH2127 4.4 13.8 1.0
O A:HOH2138 4.5 48.3 1.0
CG A:ASN1167 4.7 16.7 1.0
O A:HOH2075 4.8 35.9 1.0
O A:TYR1230 4.9 14.2 1.0
OD2 A:ASP1164 4.9 14.8 1.0

Reference:

J.J.Cui, H.Shen, M.Tran-Dube, M.Nambu, M.Mctigue, N.Grodsky, K.Ryan, S.Yamazaki, S.Aguirre, M.Parker, Q.Li, H.Zou, J.Christensen. Lessons From (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf- 04254644), An Inhibitor of Receptor Tyrosine Kinase C-Met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats. J.Med.Chem. V. 56 6651 2013.
ISSN: ISSN 0022-2623
PubMed: 23944843
DOI: 10.1021/JM400926X
Page generated: Wed Jul 31 23:41:27 2024

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