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Sodium in PDB 4q9z: Human Protein Kinase C Theta in Complex with COMPOUND35 ((1R)-9- (Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]Triazino[3,4- C][1,4]Benzoxazin-2(1H)-One)

Enzymatic activity of Human Protein Kinase C Theta in Complex with COMPOUND35 ((1R)-9- (Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]Triazino[3,4- C][1,4]Benzoxazin-2(1H)-One)

All present enzymatic activity of Human Protein Kinase C Theta in Complex with COMPOUND35 ((1R)-9- (Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]Triazino[3,4- C][1,4]Benzoxazin-2(1H)-One):
2.7.11.13;

Protein crystallography data

The structure of Human Protein Kinase C Theta in Complex with COMPOUND35 ((1R)-9- (Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]Triazino[3,4- C][1,4]Benzoxazin-2(1H)-One), PDB code: 4q9z was solved by M.A.Argiriadi, D.M.George, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.48 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.954, 78.575, 146.966, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 25.6

Sodium Binding Sites:

The binding sites of Sodium atom in the Human Protein Kinase C Theta in Complex with COMPOUND35 ((1R)-9- (Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]Triazino[3,4- C][1,4]Benzoxazin-2(1H)-One) (pdb code 4q9z). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Human Protein Kinase C Theta in Complex with COMPOUND35 ((1R)-9- (Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]Triazino[3,4- C][1,4]Benzoxazin-2(1H)-One), PDB code: 4q9z:

Sodium binding site 1 out of 1 in 4q9z

Go back to Sodium Binding Sites List in 4q9z
Sodium binding site 1 out of 1 in the Human Protein Kinase C Theta in Complex with COMPOUND35 ((1R)-9- (Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]Triazino[3,4- C][1,4]Benzoxazin-2(1H)-One)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Human Protein Kinase C Theta in Complex with COMPOUND35 ((1R)-9- (Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]Triazino[3,4- C][1,4]Benzoxazin-2(1H)-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na802

b:61.9
occ:1.00
 O A:HOH948 2.3 40.0 1.0
O A:HOH947 2.3 28.4 1.0
O A:HOH946 2.7 20.2 1.0
OD2 A:ASP594 3.3 56.5 1.0
OE2 A:GLU586 3.3 58.0 1.0
CG A:GLU586 4.0 52.8 1.0
CD A:GLU586 4.1 56.1 1.0
CG A:ASP594 4.4 53.0 1.0
O A:HIS580 4.7 47.1 1.0
OD1 A:ASP594 4.7 49.0 1.0
ND1 A:HIS589 4.8 45.0 1.0
CB A:SER590 4.9 40.6 1.0
O A:GLU586 4.9 41.4 1.0

Reference:

D.M.George, E.C.Breinlinger, M.Friedman, Y.Zhang, J.Wang, M.Argiriadi, P.Bansal-Pakala, M.Barth, D.B.Duignan, P.Honore, Q.Lang, S.Mittelstadt, D.Potin, L.Rundell, J.J.Edmunds. Discovery of Selective and Orally Bioavailable Protein Kinase C Theta (Pkc Theta ) Inhibitors From A Fragment Hit. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25000588
DOI: 10.1021/JM500669M
Page generated: Tue Dec 15 07:05:12 2020

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