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Fluorine in PDB 5qu0: Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[4- (3-Chloro-4-Fluorophenyl)-1-(2-Hydroxyethyl)-1H-Imidazol-5- Yl]Imidazo[1,2-B]Pyridazine-3-Carbonitrile

Enzymatic activity of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[4- (3-Chloro-4-Fluorophenyl)-1-(2-Hydroxyethyl)-1H-Imidazol-5- Yl]Imidazo[1,2-B]Pyridazine-3-Carbonitrile

All present enzymatic activity of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[4- (3-Chloro-4-Fluorophenyl)-1-(2-Hydroxyethyl)-1H-Imidazol-5- Yl]Imidazo[1,2-B]Pyridazine-3-Carbonitrile:
2.7.11.30;

Protein crystallography data

The structure of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[4- (3-Chloro-4-Fluorophenyl)-1-(2-Hydroxyethyl)-1H-Imidazol-5- Yl]Imidazo[1,2-B]Pyridazine-3-Carbonitrile, PDB code: 5qu0 was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.87 / 1.67
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.730, 78.110, 90.470, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 20.6

Other elements in 5qu0:

The structure of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[4- (3-Chloro-4-Fluorophenyl)-1-(2-Hydroxyethyl)-1H-Imidazol-5- Yl]Imidazo[1,2-B]Pyridazine-3-Carbonitrile also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[4- (3-Chloro-4-Fluorophenyl)-1-(2-Hydroxyethyl)-1H-Imidazol-5- Yl]Imidazo[1,2-B]Pyridazine-3-Carbonitrile (pdb code 5qu0). 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 Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[4- (3-Chloro-4-Fluorophenyl)-1-(2-Hydroxyethyl)-1H-Imidazol-5- Yl]Imidazo[1,2-B]Pyridazine-3-Carbonitrile, PDB code: 5qu0:

Fluorine binding site 1 out of 1 in 5qu0

Go back to Fluorine Binding Sites List in 5qu0
Fluorine binding site 1 out of 1 in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with 6-[4- (3-Chloro-4-Fluorophenyl)-1-(2-Hydroxyethyl)-1H-Imidazol-5- Yl]Imidazo[1,2-B]Pyridazine-3-Carbonitrile


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-[4- (3-Chloro-4-Fluorophenyl)-1-(2-Hydroxyethyl)-1H-Imidazol-5- Yl]Imidazo[1,2-B]Pyridazine-3-Carbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:13.7
occ:1.00
 F14 A:QMV601 0.0 13.7 1.0
C13 A:QMV601 1.3 14.2 1.0
C15 A:QMV601 2.3 16.0 1.0
C12 A:QMV601 2.4 13.7 1.0
H33 A:QMV601 2.6 13.8 0.0
CL1 A:QMV601 2.9 18.4 1.0
C A:VAL279 3.0 10.0 1.0
C A:LEU278 3.0 11.8 1.0
N A:VAL279 3.0 8.3 1.0
O A:LEU278 3.1 11.6 1.0
N A:SER280 3.1 9.6 1.0
CA A:VAL279 3.3 8.4 1.0
CB A:SER280 3.3 11.4 1.0
CB A:LEU278 3.3 8.6 1.0
O A:VAL279 3.3 9.8 1.0
OG A:SER280 3.6 11.3 1.0
C16 A:QMV601 3.6 13.7 1.0
C11 A:QMV601 3.6 13.1 1.0
CA A:LEU278 3.7 9.0 1.0
CA A:SER280 3.8 9.6 1.0
C10 A:QMV601 4.1 15.2 1.0
O A:ALA230 4.1 11.9 1.0
CD1 A:PHE262 4.4 16.4 1.0
CE1 A:PHE262 4.5 16.8 1.0
H34 A:QMV601 4.5 13.8 0.0
H32 A:QMV601 4.5 13.2 0.0
N A:LYS232 4.7 9.8 1.0
CG A:LEU278 4.7 11.6 1.0
CB A:VAL279 4.8 10.9 1.0
N A:LEU278 4.9 8.1 1.0
CD1 A:LEU278 4.9 12.9 1.0
CB A:LYS232 4.9 10.4 1.0
C A:ALA230 5.0 13.4 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: Sun Dec 13 12:32:47 2020

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