Atomistry » Chlorine » PDB 5h6g-5hi5 » 5hbh
Atomistry »
  Chlorine »
    PDB 5h6g-5hi5 »
      5hbh »

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: Sat Jul 12 02:43:27 2025

Last articles

Cl in 7LTP
Cl in 7LT4
Cl in 7LRQ
Cl in 7LRO
Cl in 7LRK
Cl in 7LQY
Cl in 7LRF
Cl in 7LQU
Cl in 7LPS
Cl in 7LPL
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy