Atomistry » Chlorine » PDB 5qte-5r98 » 5qu0
Atomistry »
  Chlorine »
    PDB 5qte-5r98 »
      5qu0 »

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: Sat Dec 12 12:18:49 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy