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Chlorine in PDB 5hbe: CDK8-Cycc in Complex with 8-[3-Chloro-5-(1-Methyl-2,2-Dioxo-2, 3- Dihydro-1H-2L6-Benzo[C]Isothiazol-5-Yl)-Pyridin- 4-Yl]-1-Oxa-3,8- Diaza-Spiro[4.5]Decan-2-One

Enzymatic activity of CDK8-Cycc in Complex with 8-[3-Chloro-5-(1-Methyl-2,2-Dioxo-2, 3- Dihydro-1H-2L6-Benzo[C]Isothiazol-5-Yl)-Pyridin- 4-Yl]-1-Oxa-3,8- Diaza-Spiro[4.5]Decan-2-One

All present enzymatic activity of CDK8-Cycc in Complex with 8-[3-Chloro-5-(1-Methyl-2,2-Dioxo-2, 3- Dihydro-1H-2L6-Benzo[C]Isothiazol-5-Yl)-Pyridin- 4-Yl]-1-Oxa-3,8- Diaza-Spiro[4.5]Decan-2-One:
2.7.11.22; 2.7.11.23;

Protein crystallography data

The structure of CDK8-Cycc in Complex with 8-[3-Chloro-5-(1-Methyl-2,2-Dioxo-2, 3- Dihydro-1H-2L6-Benzo[C]Isothiazol-5-Yl)-Pyridin- 4-Yl]-1-Oxa-3,8- Diaza-Spiro[4.5]Decan-2-One, PDB code: 5hbe 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) 86.58 / 2.38
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 71.007, 71.115, 173.152, 90.00, 90.00, 90.00
R / Rfree (%) 22.9 / 25.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the CDK8-Cycc in Complex with 8-[3-Chloro-5-(1-Methyl-2,2-Dioxo-2, 3- Dihydro-1H-2L6-Benzo[C]Isothiazol-5-Yl)-Pyridin- 4-Yl]-1-Oxa-3,8- Diaza-Spiro[4.5]Decan-2-One (pdb code 5hbe). 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 8-[3-Chloro-5-(1-Methyl-2,2-Dioxo-2, 3- Dihydro-1H-2L6-Benzo[C]Isothiazol-5-Yl)-Pyridin- 4-Yl]-1-Oxa-3,8- Diaza-Spiro[4.5]Decan-2-One, PDB code: 5hbe:

Chlorine binding site 1 out of 1 in 5hbe

Go back to Chlorine Binding Sites List in 5hbe
Chlorine binding site 1 out of 1 in the CDK8-Cycc in Complex with 8-[3-Chloro-5-(1-Methyl-2,2-Dioxo-2, 3- Dihydro-1H-2L6-Benzo[C]Isothiazol-5-Yl)-Pyridin- 4-Yl]-1-Oxa-3,8- Diaza-Spiro[4.5]Decan-2-One


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 8-[3-Chloro-5-(1-Methyl-2,2-Dioxo-2, 3- Dihydro-1H-2L6-Benzo[C]Isothiazol-5-Yl)-Pyridin- 4-Yl]-1-Oxa-3,8- Diaza-Spiro[4.5]Decan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:75.5
occ:1.00
 CL A:5Y6401 0.0 75.5 1.0
C12 A:5Y6401 1.7 70.1 1.0
C14 A:5Y6401 2.7 68.8 1.0
C11 A:5Y6401 2.8 69.8 1.0
N8 A:5Y6401 3.1 75.0 1.0
C7 A:5Y6401 3.3 78.9 1.0
C6 A:5Y6401 3.7 81.3 1.0
CG A:PHE97 3.9 19.2 1.0
CG1 A:ILE79 3.9 26.9 1.0
N15 A:5Y6401 3.9 66.3 1.0
CD2 A:PHE97 3.9 24.8 1.0
O A:DMS402 4.0 96.6 1.0
CB A:PHE97 4.0 23.6 1.0
C17 A:5Y6401 4.1 63.2 1.0
C9 A:5Y6401 4.2 77.9 1.0
CD1 A:ILE79 4.2 30.2 1.0
CD1 A:LEU158 4.2 4.5 1.0
CB A:ALA50 4.3 28.7 1.0
CD1 A:PHE97 4.4 17.1 1.0
C10 A:5Y6401 4.4 80.1 1.0
C16 A:5Y6401 4.5 64.3 1.0
CE2 A:PHE97 4.5 23.3 1.0
C2 A:DMS402 4.5 97.5 1.0
C5 A:5Y6401 4.6 82.2 1.0
O A:ASP98 4.8 28.3 1.0
CB A:ALA172 4.8 20.5 1.0
CG2 A:ILE79 4.8 21.2 1.0
CB A:ILE79 4.9 24.5 1.0
CE1 A:PHE97 4.9 19.9 1.0
CZ A:PHE97 5.0 21.4 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 Dec 12 11:48:09 2020

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