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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: Thu Aug 1 13:30:12 2024

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