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Chlorine in PDB 3jya: Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors

Enzymatic activity of Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors

All present enzymatic activity of Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors:
2.7.11.1;

Protein crystallography data

The structure of Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors, PDB code: 3jya was solved by V.S.Stoll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.39 / 2.10
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 96.764, 96.764, 80.794, 90.00, 90.00, 120.00
R / Rfree (%) 23.3 / 25.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors (pdb code 3jya). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors, PDB code: 3jya:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3jya

Go back to Chlorine Binding Sites List in 3jya
Chlorine binding site 1 out of 2 in the Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:32.4
occ:1.00
 CL1 A:LWG1000 0.0 32.4 1.0
C6 A:LWG1000 1.7 32.0 1.0
C5 A:LWG1000 2.7 31.4 1.0
C7 A:LWG1000 2.8 31.7 1.0
O A:GLU121 3.1 30.1 1.0
S1 A:LWG1000 3.2 31.7 1.0
CB A:ALA65 3.5 26.6 1.0
CA A:ARG122 3.6 29.9 1.0
CB A:ARG122 3.8 29.8 1.0
CD1 A:LEU174 3.9 23.9 1.0
CG A:ARG122 3.9 29.5 1.0
C10 A:LWG1000 4.0 31.3 1.0
C8 A:LWG1000 4.0 31.8 1.0
C A:GLU121 4.1 29.9 1.0
CD1 A:ILE104 4.1 25.6 1.0
CD A:PRO123 4.1 30.2 1.0
N A:ARG122 4.3 29.5 1.0
C9 A:LWG1000 4.5 31.1 1.0
CG2 A:ILE104 4.6 26.3 1.0
CG1 A:ILE104 4.6 27.8 1.0
CD A:ARG122 4.6 30.1 1.0
C4 A:LWG1000 4.7 32.0 1.0
CA A:ALA65 4.7 26.9 1.0
C A:ARG122 4.8 29.9 1.0
N A:PRO123 4.9 30.3 1.0
N A:ALA65 4.9 27.7 1.0
C3 A:LWG1000 4.9 31.4 1.0

Chlorine binding site 2 out of 2 in 3jya

Go back to Chlorine Binding Sites List in 3jya
Chlorine binding site 2 out of 2 in the Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:34.9
occ:1.00
 CL2 A:LWG1000 0.0 34.9 1.0
C9 A:LWG1000 1.7 31.1 1.0
C10 A:LWG1000 2.7 31.3 1.0
C8 A:LWG1000 2.8 31.8 1.0
N2 A:LWG1000 2.9 31.5 1.0
C3 A:LWG1000 3.2 31.4 1.0
C5 A:LWG1000 4.0 31.4 1.0
O A:LEU44 4.0 28.2 1.0
C7 A:LWG1000 4.0 31.7 1.0
CB A:LEU44 4.0 28.7 1.0
C A:LEU44 4.1 28.1 1.0
C2 A:LWG1000 4.2 31.3 1.0
N A:GLY45 4.3 27.7 1.0
CA A:GLY45 4.5 27.1 1.0
C4 A:LWG1000 4.5 32.0 1.0
C6 A:LWG1000 4.5 32.0 1.0
CA A:LEU44 4.7 28.4 1.0
CG1 A:VAL52 4.8 22.2 1.0
CB A:VAL52 4.9 23.1 1.0

Reference:

Z.F.Tao, L.Hasvold, J.Leverson, E.Han, R.Guan, E.F.Johson, V.S.Stoll, K.D.Stewart, G.Stamper, N.Soni. Discovery of 3H-Benzo[4,5]Thieno[3,2-D]Pyrimidin-4-Ones As Potent, Highly Selective and Orally Bioavailable Pim Kinases Inhibitors To Be Published.
Page generated: Sat Jul 20 22:17:17 2024

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