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Chlorine 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:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine 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:

Chlorine binding site 1 out of 1 in 5qu0

Go back to Chlorine Binding Sites List in 5qu0
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl601

b:18.4
occ:1.00
 CL1 A:QMV601 0.0 18.4 1.0
C15 A:QMV601 1.7 16.0 1.0
C13 A:QMV601 2.7 14.2 1.0
C16 A:QMV601 2.7 13.7 1.0
H34 A:QMV601 2.8 13.8 0.0
F14 A:QMV601 2.9 13.7 1.0
CE2 A:TYR249 3.3 18.7 1.0
CD2 A:TYR249 3.6 16.7 1.0
CZ A:TYR249 3.7 25.8 1.0
O A:HOH743 3.9 18.9 1.0
CD1 A:PHE262 4.0 16.4 1.0
C12 A:QMV601 4.0 13.7 1.0
C10 A:QMV601 4.0 15.2 1.0
CB A:LEU278 4.1 8.6 1.0
CD1 A:LEU278 4.1 12.9 1.0
OH A:TYR249 4.1 28.4 1.0
CE1 A:PHE262 4.2 16.8 1.0
CE1 A:TYR249 4.3 20.1 1.0
CG A:TYR249 4.3 14.6 1.0
CD2 A:LEU260 4.4 17.3 1.0
C11 A:QMV601 4.5 13.1 1.0
CD1 A:TYR249 4.5 17.7 1.0
CB A:SER280 4.5 11.4 1.0
CG A:LEU278 4.7 11.6 1.0
OE1 A:GLU245 4.8 22.5 1.0
H33 A:QMV601 4.8 13.8 0.0
CE A:LYS232 4.9 23.7 1.0
OG A:SER280 4.9 11.3 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: Fri Jul 26 15:54:29 2024

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