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Fluorine in PDB 4xyf: Crystal Structure of C-Met in Complex with (S)-5-(8-Fluoro-3-(1-(3-(2- Methoxyethoxy)Quinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3-A]Pyridin-6- Yl)-3-Methylisoxazole

Enzymatic activity of Crystal Structure of C-Met in Complex with (S)-5-(8-Fluoro-3-(1-(3-(2- Methoxyethoxy)Quinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3-A]Pyridin-6- Yl)-3-Methylisoxazole

All present enzymatic activity of Crystal Structure of C-Met in Complex with (S)-5-(8-Fluoro-3-(1-(3-(2- Methoxyethoxy)Quinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3-A]Pyridin-6- Yl)-3-Methylisoxazole:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of C-Met in Complex with (S)-5-(8-Fluoro-3-(1-(3-(2- Methoxyethoxy)Quinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3-A]Pyridin-6- Yl)-3-Methylisoxazole, PDB code: 4xyf was solved by D.A.Whittington, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.893, 43.406, 157.978, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of C-Met in Complex with (S)-5-(8-Fluoro-3-(1-(3-(2- Methoxyethoxy)Quinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3-A]Pyridin-6- Yl)-3-Methylisoxazole (pdb code 4xyf). 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 C-Met in Complex with (S)-5-(8-Fluoro-3-(1-(3-(2- Methoxyethoxy)Quinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3-A]Pyridin-6- Yl)-3-Methylisoxazole, PDB code: 4xyf:

Fluorine binding site 1 out of 1 in 4xyf

Go back to Fluorine Binding Sites List in 4xyf
Fluorine binding site 1 out of 1 in the Crystal Structure of C-Met in Complex with (S)-5-(8-Fluoro-3-(1-(3-(2- Methoxyethoxy)Quinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3-A]Pyridin-6- Yl)-3-Methylisoxazole


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 C-Met in Complex with (S)-5-(8-Fluoro-3-(1-(3-(2- Methoxyethoxy)Quinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3-A]Pyridin-6- Yl)-3-Methylisoxazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1401

b:23.3
occ:1.00
 F1 A:44X1401 0.0 23.3 1.0
C17 A:44X1401 1.3 24.8 1.0
C13 A:44X1401 2.4 25.9 1.0
C16 A:44X1401 2.4 24.3 1.0
N3 A:44X1401 3.0 26.8 1.0
CB A:ASP1222 3.1 24.2 1.0
CA A:ASN1209 3.1 20.0 1.0
C A:ASN1209 3.1 20.1 1.0
O A:ASN1209 3.1 20.2 1.0
CB A:ALA1221 3.2 20.8 1.0
N A:ASP1222 3.2 22.9 1.0
N2 A:44X1401 3.6 25.3 1.0
C15 A:44X1401 3.7 26.5 1.0
C A:ALA1221 3.7 21.6 1.0
CA A:ASP1222 3.7 23.4 1.0
CB A:ASN1209 3.8 19.2 1.0
OD1 A:ASN1209 3.8 20.2 1.0
N A:CYS1210 3.9 21.1 1.0
O A:ARG1208 3.9 23.0 1.0
CA A:ALA1221 4.0 21.6 1.0
C14 A:44X1401 4.2 25.1 1.0
N4 A:44X1401 4.2 25.7 1.0
CG A:MET1211 4.2 29.3 1.0
N A:ASN1209 4.3 19.7 1.0
CG A:ASN1209 4.3 19.6 1.0
CG A:ASP1222 4.3 30.9 1.0
O A:ALA1221 4.4 20.4 1.0
CE2 A:TYR1230 4.5 27.2 1.0
CD2 A:TYR1230 4.5 27.0 1.0
C11 A:44X1401 4.5 24.4 1.0
C A:ARG1208 4.5 19.4 1.0
N A:ALA1221 4.6 23.1 1.0
SD A:MET1211 4.6 38.0 1.0
CA A:CYS1210 4.6 21.0 1.0
C A:CYS1210 4.8 21.7 1.0
C18 A:44X1401 4.8 27.4 1.0
OD1 A:ASP1222 4.9 28.2 1.0
O A:CYS1210 5.0 22.2 1.0

Reference:

E.A.Peterson, Y.Teffera, B.Albecht, D.Bauer, S.Bellon, A.A.Boezio, C.Boezio, M.Broome, D.Choquette, K.W.Copeland, I.Dussault, R.T.Lewis, J.Lin, J.Lohman, J.Liu, M.Potashman, K.Rex, R.Shimanovich, D.A.Whittington, K.Vaida, J.C.Harmange. Discovery of Potent and Selective 8-Fluorotriazolopyridine C-Met Inhibitors. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25699405
DOI: 10.1021/JM501913A
Page generated: Thu Aug 1 06:52:57 2024

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