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Sodium in PDB 4ra5: Human Protein Kinase C Theta in Complex with Ligand Compound 11A (6- [(1,3-Dimethyl-Azetidin-3-Yl)-Methyl-Amino]-4(R)-Methyl-7-Phenyl-2, 10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One)

Enzymatic activity of Human Protein Kinase C Theta in Complex with Ligand Compound 11A (6- [(1,3-Dimethyl-Azetidin-3-Yl)-Methyl-Amino]-4(R)-Methyl-7-Phenyl-2, 10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One)

All present enzymatic activity of Human Protein Kinase C Theta in Complex with Ligand Compound 11A (6- [(1,3-Dimethyl-Azetidin-3-Yl)-Methyl-Amino]-4(R)-Methyl-7-Phenyl-2, 10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One):
2.7.11.13;

Protein crystallography data

The structure of Human Protein Kinase C Theta in Complex with Ligand Compound 11A (6- [(1,3-Dimethyl-Azetidin-3-Yl)-Methyl-Amino]-4(R)-Methyl-7-Phenyl-2, 10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One), PDB code: 4ra5 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) 73.77 / 2.61
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.822, 77.026, 147.547, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 27.7

Sodium Binding Sites:

The binding sites of Sodium atom in the Human Protein Kinase C Theta in Complex with Ligand Compound 11A (6- [(1,3-Dimethyl-Azetidin-3-Yl)-Methyl-Amino]-4(R)-Methyl-7-Phenyl-2, 10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One) (pdb code 4ra5). 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 Ligand Compound 11A (6- [(1,3-Dimethyl-Azetidin-3-Yl)-Methyl-Amino]-4(R)-Methyl-7-Phenyl-2, 10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One), PDB code: 4ra5:

Sodium binding site 1 out of 1 in 4ra5

Go back to Sodium Binding Sites List in 4ra5
Sodium binding site 1 out of 1 in the Human Protein Kinase C Theta in Complex with Ligand Compound 11A (6- [(1,3-Dimethyl-Azetidin-3-Yl)-Methyl-Amino]-4(R)-Methyl-7-Phenyl-2, 10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-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 Ligand Compound 11A (6- [(1,3-Dimethyl-Azetidin-3-Yl)-Methyl-Amino]-4(R)-Methyl-7-Phenyl-2, 10-Dihydro-9-Oxa-1,2,4A-Triaza-Phenanthren-3-One) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na802

b:59.5
occ:1.00
 O A:HOH916 2.4 41.1 1.0
O A:HOH915 2.4 46.5 1.0
OD2 A:ASP594 2.9 58.6 1.0
OE2 A:GLU586 3.9 59.6 1.0
CG A:ASP594 4.0 59.5 1.0
O A:HIS580 4.2 49.2 1.0
CB A:SER590 4.2 46.0 1.0
OG A:SER590 4.3 43.6 1.0
CG A:GLU586 4.3 54.4 1.0
OD1 A:ASP594 4.4 64.2 1.0
CD A:GLU586 4.7 56.1 1.0
O A:GLU586 4.7 49.4 1.0
CA A:SER590 4.8 46.3 1.0
ND1 A:HIS589 4.9 53.1 1.0

Reference:

D.M.George, E.C.Breinlinger, M.A.Argiriadi, Y.Zhang, J.Wang, P.Bansal-Pakala, D.B.Duignan, P.Honore, Q.Lang, S.Mittelstadt, L.Rundell, A.Schwartz, J.Sun, J.J.Edmunds. Optimized Protein Kinase C Theta (Pkc Theta ) Inhibitors Reveal Only Modest Anti-Inflammatory Efficacy in A Rodent Model of Arthritis. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25254961
DOI: 10.1021/JM5013006
Page generated: Mon Oct 7 18:14:07 2024

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