Atomistry » Fluorine » PDB 5qc0-5qor » 5qik
Atomistry »
  Fluorine »
    PDB 5qc0-5qor »
      5qik »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy