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Magnesium in PDB 5qin: Tgf-Beta Receptor Type 2 Kinase Domain in Complex with N- {4-[3-(6- Methoxypyridin-3-Yl)-1H-Pyrrolo[3,2-B]Pyridin-2- Yl]Pyridin-2- Yl}Acetamide

Enzymatic activity of Tgf-Beta Receptor Type 2 Kinase Domain in Complex with N- {4-[3-(6- Methoxypyridin-3-Yl)-1H-Pyrrolo[3,2-B]Pyridin-2- Yl]Pyridin-2- Yl}Acetamide

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

Protein crystallography data

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

Resolution Low / High (Å) 40.99 / 1.57
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 64.450, 75.110, 75.140, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 20.3

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Tgf-Beta Receptor Type 2 Kinase Domain in Complex with N- {4-[3-(6- Methoxypyridin-3-Yl)-1H-Pyrrolo[3,2-B]Pyridin-2- Yl]Pyridin-2- Yl}Acetamide (pdb code 5qin). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Tgf-Beta Receptor Type 2 Kinase Domain in Complex with N- {4-[3-(6- Methoxypyridin-3-Yl)-1H-Pyrrolo[3,2-B]Pyridin-2- Yl]Pyridin-2- Yl}Acetamide, PDB code: 5qin:

Magnesium binding site 1 out of 1 in 5qin

Go back to Magnesium Binding Sites List in 5qin
Magnesium binding site 1 out of 1 in the Tgf-Beta Receptor Type 2 Kinase Domain in Complex with N- {4-[3-(6- Methoxypyridin-3-Yl)-1H-Pyrrolo[3,2-B]Pyridin-2- Yl]Pyridin-2- Yl}Acetamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Tgf-Beta Receptor Type 2 Kinase Domain in Complex with N- {4-[3-(6- Methoxypyridin-3-Yl)-1H-Pyrrolo[3,2-B]Pyridin-2- Yl]Pyridin-2- Yl}Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg602

b:41.2
occ:1.00
 O A:HOH749 2.0 39.7 1.0
O A:HOH914 2.1 42.5 1.0
O A:HOH742 2.2 32.1 1.0
O A:HOH755 2.2 39.5 1.0
OE2 A:GLU283 4.1 31.0 1.0
OE1 A:GLU283 4.3 25.9 1.0
O A:HOH854 4.3 52.0 1.0
O A:GLU282 4.3 22.8 1.0
CD A:GLU283 4.5 28.5 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: Mon Dec 14 21:06:51 2020

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