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Chlorine in PDB 5i8a: Trka with (6~{R})-3-Methylsulfanyl-6-Phenyl-1-(1~{H}-Pyrazol-3-Yl)-6, 7-Dihydro-5~{H}-Thieno[3,4-C]Pyridin-4-One

Enzymatic activity of Trka with (6~{R})-3-Methylsulfanyl-6-Phenyl-1-(1~{H}-Pyrazol-3-Yl)-6, 7-Dihydro-5~{H}-Thieno[3,4-C]Pyridin-4-One

All present enzymatic activity of Trka with (6~{R})-3-Methylsulfanyl-6-Phenyl-1-(1~{H}-Pyrazol-3-Yl)-6, 7-Dihydro-5~{H}-Thieno[3,4-C]Pyridin-4-One:
2.7.10.1;

Protein crystallography data

The structure of Trka with (6~{R})-3-Methylsulfanyl-6-Phenyl-1-(1~{H}-Pyrazol-3-Yl)-6, 7-Dihydro-5~{H}-Thieno[3,4-C]Pyridin-4-One, PDB code: 5i8a was solved by H.P.Su, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.30 / 2.33
Space group P 64
Cell size a, b, c (Å), α, β, γ (°) 75.884, 75.884, 112.712, 90.00, 90.00, 120.00
R / Rfree (%) 17.8 / 20.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trka with (6~{R})-3-Methylsulfanyl-6-Phenyl-1-(1~{H}-Pyrazol-3-Yl)-6, 7-Dihydro-5~{H}-Thieno[3,4-C]Pyridin-4-One (pdb code 5i8a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Trka with (6~{R})-3-Methylsulfanyl-6-Phenyl-1-(1~{H}-Pyrazol-3-Yl)-6, 7-Dihydro-5~{H}-Thieno[3,4-C]Pyridin-4-One, PDB code: 5i8a:

Chlorine binding site 1 out of 1 in 5i8a

Go back to Chlorine Binding Sites List in 5i8a
Chlorine binding site 1 out of 1 in the Trka with (6~{R})-3-Methylsulfanyl-6-Phenyl-1-(1~{H}-Pyrazol-3-Yl)-6, 7-Dihydro-5~{H}-Thieno[3,4-C]Pyridin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trka with (6~{R})-3-Methylsulfanyl-6-Phenyl-1-(1~{H}-Pyrazol-3-Yl)-6, 7-Dihydro-5~{H}-Thieno[3,4-C]Pyridin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:29.0
occ:0.50
NH1 A:ARG761 3.1 22.4 1.0
CD A:ARG761 3.6 24.5 1.0
CB A:ALA758 3.8 20.7 1.0
CA A:ALA758 3.9 21.2 1.0
CZ A:ARG761 4.1 35.4 1.0
NE A:ARG761 4.3 18.7 1.0
N A:ALA758 4.4 21.4 1.0
CG A:ARG761 4.8 21.7 1.0

Reference:

T.J.Greshock, J.M.Sanders, R.E.Drolet, H.A.Rajapakse, R.K.Chang, B.Kim, V.L.Rada, H.E.Tiscia, H.Su, M.T.Lai, S.M.Sur, R.I.Sanchez, M.T.Bilodeau, J.J.Renger, J.T.Kern, J.A.Mccauley. Potent, Selective and Orally Bioavailable Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors. Bioorg. Med. Chem. Lett. V. 26 2631 2016.
ISSN: ESSN 1464-3405
PubMed: 27106707
DOI: 10.1016/J.BMCL.2016.04.021
Page generated: Sat Dec 12 11:50:10 2020

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