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Chlorine in PDB 5hbh: CDK8-Cycc in Complex with 5-{5-Chloro-4-[1-(2-Methoxy-Ethyl)-1,8- Diaza-Spiro[4.5]Dec-8-Yl]-Pyridin-3-Yl}-1-Methyl-1,3-Dihydro- Benzo[C]Isothiazole 2,2-Dioxide

Enzymatic activity of CDK8-Cycc in Complex with 5-{5-Chloro-4-[1-(2-Methoxy-Ethyl)-1,8- Diaza-Spiro[4.5]Dec-8-Yl]-Pyridin-3-Yl}-1-Methyl-1,3-Dihydro- Benzo[C]Isothiazole 2,2-Dioxide

All present enzymatic activity of CDK8-Cycc in Complex with 5-{5-Chloro-4-[1-(2-Methoxy-Ethyl)-1,8- Diaza-Spiro[4.5]Dec-8-Yl]-Pyridin-3-Yl}-1-Methyl-1,3-Dihydro- Benzo[C]Isothiazole 2,2-Dioxide:
2.7.11.22; 2.7.11.23;

Protein crystallography data

The structure of CDK8-Cycc in Complex with 5-{5-Chloro-4-[1-(2-Methoxy-Ethyl)-1,8- Diaza-Spiro[4.5]Dec-8-Yl]-Pyridin-3-Yl}-1-Methyl-1,3-Dihydro- Benzo[C]Isothiazole 2,2-Dioxide, PDB code: 5hbh was solved by D.Musil, J.Blagg, A.Mallinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 84.73 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.143, 70.663, 169.467, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 26.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the CDK8-Cycc in Complex with 5-{5-Chloro-4-[1-(2-Methoxy-Ethyl)-1,8- Diaza-Spiro[4.5]Dec-8-Yl]-Pyridin-3-Yl}-1-Methyl-1,3-Dihydro- Benzo[C]Isothiazole 2,2-Dioxide (pdb code 5hbh). 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 CDK8-Cycc in Complex with 5-{5-Chloro-4-[1-(2-Methoxy-Ethyl)-1,8- Diaza-Spiro[4.5]Dec-8-Yl]-Pyridin-3-Yl}-1-Methyl-1,3-Dihydro- Benzo[C]Isothiazole 2,2-Dioxide, PDB code: 5hbh:

Chlorine binding site 1 out of 1 in 5hbh

Go back to Chlorine Binding Sites List in 5hbh
Chlorine binding site 1 out of 1 in the CDK8-Cycc in Complex with 5-{5-Chloro-4-[1-(2-Methoxy-Ethyl)-1,8- Diaza-Spiro[4.5]Dec-8-Yl]-Pyridin-3-Yl}-1-Methyl-1,3-Dihydro- Benzo[C]Isothiazole 2,2-Dioxide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK8-Cycc in Complex with 5-{5-Chloro-4-[1-(2-Methoxy-Ethyl)-1,8- Diaza-Spiro[4.5]Dec-8-Yl]-Pyridin-3-Yl}-1-Methyl-1,3-Dihydro- Benzo[C]Isothiazole 2,2-Dioxide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:76.5
occ:1.00
 CL A:5Y7401 0.0 76.5 1.0
C16 A:5Y7401 1.7 68.7 1.0
C18 A:5Y7401 2.7 60.4 1.0
C15 A:5Y7401 2.8 71.0 1.0
N12 A:5Y7401 3.2 56.9 1.0
C13 A:5Y7401 3.4 66.3 1.0
CD2 A:PHE97 3.6 57.8 1.0
CG A:PHE97 3.7 58.1 1.0
N19 A:5Y7401 3.9 56.0 1.0
CB A:PHE97 3.9 59.6 1.0
C21 A:5Y7401 4.1 58.2 1.0
CE2 A:PHE97 4.1 56.8 1.0
CB A:ALA50 4.2 63.0 1.0
CD1 A:LEU158 4.2 61.7 1.0
C11 A:5Y7401 4.2 55.6 1.0
CD1 A:PHE97 4.2 57.2 1.0
C14 A:5Y7401 4.2 57.0 1.0
CG1 A:ILE79 4.5 58.4 1.0
C20 A:5Y7401 4.5 52.0 1.0
CZ A:PHE97 4.6 56.1 1.0
CE1 A:PHE97 4.7 56.3 1.0
CB A:ALA172 4.8 59.0 1.0
O A:ASP98 4.8 66.0 1.0
C10 A:5Y7401 4.8 62.4 1.0

Reference:

A.Mallinger, K.Schiemann, C.Rink, F.Stieber, M.Calderini, S.Crumpler, M.Stubbs, O.Adeniji-Popoola, O.Poeschke, M.Busch, P.Czodrowski, D.Musil, D.Schwarz, M.J.Ortiz-Ruiz, R.Schneider, C.Thai, M.Valenti, A.De Haven Brandon, R.Burke, P.Workman, T.Dale, D.Wienke, P.A.Clarke, C.Esdar, F.I.Raynaud, S.A.Eccles, F.Rohdich, J.Blagg. Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19. J.Med.Chem. V. 59 1078 2016.
ISSN: ISSN 0022-2623
PubMed: 26796641
DOI: 10.1021/ACS.JMEDCHEM.5B01685
Page generated: Fri Jul 26 08:46:39 2024

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