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Chlorine in PDB 5hbj: CDK8-Cycc in Complex with 8-[2-Amino-3-Chloro-5-(1-Methyl-1H-Indazol- 5-Yl)-Pyridin-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One

Enzymatic activity of CDK8-Cycc in Complex with 8-[2-Amino-3-Chloro-5-(1-Methyl-1H-Indazol- 5-Yl)-Pyridin-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One

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

Protein crystallography data

The structure of CDK8-Cycc in Complex with 8-[2-Amino-3-Chloro-5-(1-Methyl-1H-Indazol- 5-Yl)-Pyridin-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One, PDB code: 5hbj 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) 88.22 / 3.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.749, 71.774, 176.434, 90.00, 90.00, 90.00
R / Rfree (%) n/a / 28.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the CDK8-Cycc in Complex with 8-[2-Amino-3-Chloro-5-(1-Methyl-1H-Indazol- 5-Yl)-Pyridin-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One (pdb code 5hbj). 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-[2-Amino-3-Chloro-5-(1-Methyl-1H-Indazol- 5-Yl)-Pyridin-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One, PDB code: 5hbj:

Chlorine binding site 1 out of 1 in 5hbj

Go back to Chlorine Binding Sites List in 5hbj
Chlorine binding site 1 out of 1 in the CDK8-Cycc in Complex with 8-[2-Amino-3-Chloro-5-(1-Methyl-1H-Indazol- 5-Yl)-Pyridin-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-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-[2-Amino-3-Chloro-5-(1-Methyl-1H-Indazol- 5-Yl)-Pyridin-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:59.7
occ:1.00
 CL A:5Y8401 0.0 59.7 1.0
C16 A:5Y8401 1.7 58.5 1.0
C14 A:5Y8401 2.7 57.7 1.0
C18 A:5Y8401 2.7 59.8 1.0
N15 A:5Y8401 2.9 61.6 1.0
N19 A:5Y8401 3.1 62.5 1.0
C20 A:5Y8401 3.3 65.2 1.0
CD1 A:ILE79 3.3 50.1 1.0
C21 A:5Y8401 3.7 66.4 1.0
CD1 A:LEU158 3.8 50.2 1.0
N13 A:5Y8401 3.9 56.0 1.0
CD2 A:PHE97 4.0 33.5 1.0
C11 A:5Y8401 4.0 58.6 1.0
C29 A:5Y8401 4.1 65.5 1.0
C28 A:5Y8401 4.3 68.7 1.0
CG A:PHE97 4.3 32.9 1.0
CB A:ALA172 4.4 52.1 1.0
C12 A:5Y8401 4.5 57.8 1.0
CB A:PHE97 4.5 39.0 1.0
CE2 A:PHE97 4.5 36.1 1.0
CG1 A:ILE79 4.5 47.7 1.0
C22 A:5Y8401 4.6 70.1 1.0
CB A:ALA50 4.7 45.6 1.0
CG2 A:ILE79 4.9 40.9 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 08:46:51 2024

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