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Fluorine in PDB 4xmo: Crystal Structure of C-Met in Complex with (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-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 (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-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 (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-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 (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3- A]Pyridin-6-Yl)-3-Methylisoxazole, PDB code: 4xmo 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) 50.00 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.951, 43.395, 157.974, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of C-Met in Complex with (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3- A]Pyridin-6-Yl)-3-Methylisoxazole (pdb code 4xmo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of C-Met in Complex with (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-6-Yl)Ethyl)-[1,2,4]Triazolo[4,3- A]Pyridin-6-Yl)-3-Methylisoxazole, PDB code: 4xmo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4xmo

Go back to Fluorine Binding Sites List in 4xmo
Fluorine binding site 1 out of 2 in the Crystal Structure of C-Met in Complex with (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-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 (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-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:21.7
occ:1.00
 F1 A:46G1401 0.0 21.7 1.0
C3 A:46G1401 1.3 21.1 1.0
C4 A:46G1401 2.4 20.0 1.0
C2 A:46G1401 2.4 21.9 1.0
N2 A:46G1401 3.0 22.5 1.0
O A:ASN1209 3.1 19.2 1.0
C A:ASN1209 3.1 18.1 1.0
CA A:ASN1209 3.1 17.9 1.0
CB A:ASP1222 3.1 22.4 1.0
N A:ASP1222 3.2 20.2 1.0
CB A:ALA1221 3.3 18.6 1.0
N1 A:46G1401 3.6 21.6 1.0
C1 A:46G1401 3.6 23.6 1.0
CA A:ASP1222 3.7 21.0 1.0
C A:ALA1221 3.7 20.4 1.0
O A:ARG1208 3.9 20.4 1.0
N A:CYS1210 3.9 19.2 1.0
OD1 A:ASN1209 3.9 18.7 1.0
CB A:ASN1209 3.9 18.0 1.0
CA A:ALA1221 4.0 20.2 1.0
C5 A:46G1401 4.1 21.2 1.0
N3 A:46G1401 4.2 21.9 1.0
CG A:MET1211 4.2 26.4 1.0
N A:ASN1209 4.3 17.3 1.0
CG A:ASP1222 4.3 25.7 1.0
CG A:ASN1209 4.4 18.4 1.0
CE2 A:TYR1230 4.4 22.3 1.0
O A:ALA1221 4.4 19.4 1.0
CD2 A:TYR1230 4.4 22.8 1.0
C6 A:46G1401 4.5 20.6 1.0
C A:ARG1208 4.5 18.0 1.0
SD A:MET1211 4.6 32.2 1.0
CA A:CYS1210 4.6 19.6 1.0
N A:ALA1221 4.7 20.6 1.0
C7 A:46G1401 4.8 24.3 1.0
C A:CYS1210 4.8 20.3 1.0
OD1 A:ASP1222 4.8 24.1 1.0

Fluorine binding site 2 out of 2 in 4xmo

Go back to Fluorine Binding Sites List in 4xmo
Fluorine binding site 2 out of 2 in the Crystal Structure of C-Met in Complex with (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-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 2 of Crystal Structure of C-Met in Complex with (R)-5-(8-Fluoro-3-(1- Fluoro-1-(3-Methoxyquinolin-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:22.8
occ:1.00
 F2 A:46G1401 0.0 22.8 1.0
C8 A:46G1401 1.3 21.7 1.0
C6 A:46G1401 2.3 20.6 1.0
C9 A:46G1401 2.3 21.0 1.0
C18 A:46G1401 2.4 21.4 1.0
C14 A:46G1401 2.7 23.1 1.0
N1 A:46G1401 2.8 21.6 1.0
C5 A:46G1401 2.9 21.2 1.0
CE1 A:TYR1230 3.3 23.1 1.0
OH A:TYR1230 3.3 23.8 1.0
CZ A:TYR1230 3.5 23.0 1.0
N3 A:46G1401 3.5 21.9 1.0
C10 A:46G1401 3.6 23.0 1.0
CG1 A:VAL1092 3.7 31.9 1.0
C4 A:46G1401 4.1 20.0 1.0
C13 A:46G1401 4.1 24.5 1.0
CD1 A:TYR1230 4.2 23.8 1.0
C1 A:46G1401 4.3 23.6 1.0
N2 A:46G1401 4.3 22.5 1.0
CD A:LYS1110 4.4 31.4 1.0
CE2 A:TYR1230 4.6 22.3 1.0
CB A:VAL1092 4.6 35.2 1.0
O2 A:46G1401 4.6 25.2 1.0
C11 A:46G1401 4.8 23.0 1.0
CG2 A:VAL1092 4.8 34.1 1.0
C12 A:46G1401 4.9 23.7 1.0
C7 A:46G1401 5.0 24.3 1.0
C17 A:46G1401 5.0 25.1 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: Sun Dec 13 12:15:06 2020

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