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Fluorine in PDB 5qik: Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-{4- [3-(6-Fluoropyridin-3-Yl)-4-Oxo-4,5,6,7-Tetrahydro-1H-Pyrrolo[3,2- C]Pyridin-2-Yl]Pyridin-2-Yl}Acetamide

Enzymatic activity of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-{4- [3-(6-Fluoropyridin-3-Yl)-4-Oxo-4,5,6,7-Tetrahydro-1H-Pyrrolo[3,2- C]Pyridin-2-Yl]Pyridin-2-Yl}Acetamide

All present enzymatic activity of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-{4- [3-(6-Fluoropyridin-3-Yl)-4-Oxo-4,5,6,7-Tetrahydro-1H-Pyrrolo[3,2- C]Pyridin-2-Yl]Pyridin-2-Yl}Acetamide:
2.7.11.30;

Protein crystallography data

The structure of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-{4- [3-(6-Fluoropyridin-3-Yl)-4-Oxo-4,5,6,7-Tetrahydro-1H-Pyrrolo[3,2- C]Pyridin-2-Yl]Pyridin-2-Yl}Acetamide, PDB code: 5qik was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.13 / 1.58
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.780, 77.570, 89.710, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 19

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-{4- [3-(6-Fluoropyridin-3-Yl)-4-Oxo-4,5,6,7-Tetrahydro-1H-Pyrrolo[3,2- C]Pyridin-2-Yl]Pyridin-2-Yl}Acetamide (pdb code 5qik). 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 N-{4- [3-(6-Fluoropyridin-3-Yl)-4-Oxo-4,5,6,7-Tetrahydro-1H-Pyrrolo[3,2- C]Pyridin-2-Yl]Pyridin-2-Yl}Acetamide, PDB code: 5qik:

Fluorine binding site 1 out of 1 in 5qik

Go back to Fluorine Binding Sites List in 5qik
Fluorine binding site 1 out of 1 in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-{4- [3-(6-Fluoropyridin-3-Yl)-4-Oxo-4,5,6,7-Tetrahydro-1H-Pyrrolo[3,2- C]Pyridin-2-Yl]Pyridin-2-Yl}Acetamide


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 N-{4- [3-(6-Fluoropyridin-3-Yl)-4-Oxo-4,5,6,7-Tetrahydro-1H-Pyrrolo[3,2- C]Pyridin-2-Yl]Pyridin-2-Yl}Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:14.4
occ:1.00
 F27 A:J2M601 0.0 14.4 1.0
C21 A:J2M601 1.4 11.4 1.0
N20 A:J2M601 2.2 11.3 1.0
C22 A:J2M601 2.4 9.7 1.0
H39 A:J2M601 2.6 9.8 0.0
C19 A:J2M601 3.5 10.4 1.0
O A:LEU278 3.5 11.0 1.0
CB A:SER280 3.5 10.1 1.0
CB A:LEU278 3.6 9.5 1.0
C23 A:J2M601 3.6 7.3 1.0
C A:LEU278 3.7 11.5 1.0
OG A:SER280 3.8 10.7 1.0
N A:SER280 3.9 8.4 1.0
C A:VAL279 3.9 9.2 1.0
N A:VAL279 4.0 8.8 1.0
C16 A:J2M601 4.0 9.1 1.0
CA A:VAL279 4.3 7.6 1.0
H38 A:J2M601 4.3 10.5 0.0
CA A:LEU278 4.3 7.9 1.0
CA A:SER280 4.3 7.7 1.0
CB A:LYS232 4.3 9.0 1.0
O A:VAL279 4.3 7.8 1.0
O A:HOH705 4.4 16.2 1.0
H40 A:J2M601 4.5 7.4 0.0
N A:LYS232 4.6 7.9 1.0
O A:ALA230 4.6 10.4 1.0
CD1 A:LEU278 4.6 16.4 1.0
CD2 A:LEU260 4.7 9.9 1.0
CG A:LEU278 4.8 15.0 1.0
CE A:LYS232 4.9 16.0 1.0

Reference:

Y.Zhang, Y.Zhao, A.J.Tebben, S.Sheriff, M.Ruzanov, M.P.Fereshteh, Y.Fan, J.Lippy, J.Swanson, C.P.Ho, B.S.Wautlet, A.Rose, K.Parrish, Z.Yang, A.F.Donnell, L.Zhang, B.E.Fink, G.D.Vite, K.Augustine-Rauch, J.Fargnoli, R.M.Borzilleri. Discovery of 4-Azaindole Inhibitors of Tgf Beta Ri As Immuno-Oncology Agents. Acs Med Chem Lett V. 9 1117 2018.
ISSN: ISSN 1948-5875
PubMed: 30429955
DOI: 10.1021/ACSMEDCHEMLETT.8B00357
Page generated: Thu Aug 1 13:15:15 2024

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