Atomistry » Fluorine » PDB 5qts-5ray » 5qtz
Atomistry »
  Fluorine »
    PDB 5qts-5ray »
      5qtz »

Fluorine in PDB 5qtz: Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine

Enzymatic activity of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine

All present enzymatic activity of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine:
2.7.11.30;

Protein crystallography data

The structure of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine, PDB code: 5qtz was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.68 / 1.83
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.030, 76.890, 90.350, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 20

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine (pdb code 5qtz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine, PDB code: 5qtz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5qtz

Go back to Fluorine Binding Sites List in 5qtz
Fluorine binding site 1 out of 2 in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:18.2
occ:1.00
 F15 A:QMY601 0.0 18.2 1.0
C14 A:QMY601 1.4 16.7 1.0
H35 A:QMY601 2.0 16.8 0.0
F16 A:QMY601 2.1 19.0 1.0
C13 A:QMY601 2.4 12.3 1.0
H33 A:QMY601 2.7 12.3 0.0
H26 A:QMY601 2.8 14.5 0.0
N2 A:QMY601 2.8 13.0 1.0
C3 A:QMY601 2.9 14.5 1.0
H34 A:QMY601 3.3 12.3 0.0
OD2 A:ASP351 3.5 32.4 1.0
O A:LYS337 3.5 15.2 1.0
OD1 A:ASN338 3.5 16.1 1.0
CA A:ASN338 3.6 11.3 1.0
CB A:ASP351 3.6 14.8 1.0
CG A:ASP351 3.7 27.2 1.0
CB A:ALA350 3.8 14.6 1.0
C1 A:QMY601 3.9 11.6 1.0
N4 A:QMY601 4.0 14.7 1.0
N A:ASP351 4.0 12.8 1.0
C A:ASN338 4.1 14.7 1.0
CG A:ASN338 4.2 17.6 1.0
CB A:ASN338 4.3 9.4 1.0
C A:ALA350 4.3 15.7 1.0
C A:LYS337 4.3 15.8 1.0
O A:ASN338 4.3 14.7 1.0
CA A:ASP351 4.4 14.0 1.0
N A:ASN338 4.4 12.2 1.0
C5 A:QMY601 4.5 14.4 1.0
O A:HOH729 4.5 22.0 1.0
OD1 A:ASP351 4.5 30.8 1.0
CA A:ALA350 4.7 13.9 1.0
C17 A:QMY601 4.8 9.8 1.0
N A:ILE339 4.8 10.6 1.0
O A:ALA350 4.8 14.5 1.0

Fluorine binding site 2 out of 2 in 5qtz

Go back to Fluorine Binding Sites List in 5qtz
Fluorine binding site 2 out of 2 in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[1- (2,2-Difluoroethyl)-4-(6-Methylpyridin-2-Yl)-1H-Imidazol-5- Yl]Imidazo[1,2-A]Pyridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:19.0
occ:1.00
 F16 A:QMY601 0.0 19.0 1.0
C14 A:QMY601 1.4 16.7 1.0
H35 A:QMY601 2.0 16.8 0.0
F15 A:QMY601 2.1 18.2 1.0
C13 A:QMY601 2.4 12.3 1.0
H34 A:QMY601 2.6 12.3 0.0
N2 A:QMY601 2.8 13.0 1.0
CG A:LEU340 3.2 15.0 1.0
CB A:ALA350 3.2 14.6 1.0
C1 A:QMY601 3.2 11.6 1.0
H33 A:QMY601 3.3 12.3 0.0
CD1 A:LEU340 3.3 15.7 1.0
CD2 A:LEU340 3.4 16.2 1.0
C17 A:QMY601 3.4 9.8 1.0
C3 A:QMY601 3.6 14.5 1.0
C22 A:QMY601 3.9 11.9 1.0
C18 A:QMY601 4.0 12.9 1.0
H26 A:QMY601 4.1 14.5 0.0
H38 A:QMY601 4.2 11.9 0.0
C5 A:QMY601 4.2 14.4 1.0
H36 A:QMY601 4.2 12.9 0.0
O A:LYS337 4.4 15.2 1.0
N4 A:QMY601 4.4 14.7 1.0
O A:HOH882 4.6 26.6 1.0
C A:ASN338 4.6 14.7 1.0
CA A:ALA350 4.6 13.9 1.0
N21 A:QMY601 4.7 14.0 1.0
CB A:LEU340 4.7 11.4 1.0
O A:ASN338 4.7 14.7 1.0
CA A:ASN338 4.7 11.3 1.0
C19 A:QMY601 4.8 12.6 1.0
N A:ASP351 4.9 12.8 1.0
N A:ILE339 4.9 10.6 1.0
C A:ALA350 4.9 15.7 1.0
C A:ILE339 5.0 15.8 1.0

Reference:

U.Velaparthi, C.Darne, J.Warrier, P.Liu, H.Rahaman, J.Fargnoli, K.Augustine-Rauch, K.Parrish, J.Swanson, J.Brown, A.Murtaza, A.J.Tebben, S.Sheriff, M.Ruzanov, C.Yan, M.Gelman, R.Singh, G.D.Vite, R.M.Borzilleri. Discovery and Evaluation of Bms-986260, A Potent, Selective and Orally Bioavailable TGFBETAR1 Inhibitor As An Immuno-Oncology Agent Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.9B00552
Page generated: Tue Jul 15 06:35:24 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy