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Chlorine in PDB 5fgk: CDK8-Cycc in Complex with 8-[3-(3-Amino-1H-Indazol-6-Yl)-5-Chloro- Pyridine-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One

Enzymatic activity of CDK8-Cycc in Complex with 8-[3-(3-Amino-1H-Indazol-6-Yl)-5-Chloro- Pyridine-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One

All present enzymatic activity of CDK8-Cycc in Complex with 8-[3-(3-Amino-1H-Indazol-6-Yl)-5-Chloro- Pyridine-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-[3-(3-Amino-1H-Indazol-6-Yl)-5-Chloro- Pyridine-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One, PDB code: 5fgk 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) 88.96 / 2.36
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 71.943, 71.928, 177.926, 90.00, 90.00, 90.00
R / Rfree (%) n/a / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the CDK8-Cycc in Complex with 8-[3-(3-Amino-1H-Indazol-6-Yl)-5-Chloro- Pyridine-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One (pdb code 5fgk). 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-(3-Amino-1H-Indazol-6-Yl)-5-Chloro- Pyridine-4-Yl]-2,8-Diaza-Spiro[4.5]Decan-1-One, PDB code: 5fgk:

Chlorine binding site 1 out of 1 in 5fgk

Go back to Chlorine Binding Sites List in 5fgk
Chlorine binding site 1 out of 1 in the CDK8-Cycc in Complex with 8-[3-(3-Amino-1H-Indazol-6-Yl)-5-Chloro- Pyridine-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-[3-(3-Amino-1H-Indazol-6-Yl)-5-Chloro- Pyridine-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:54.5
occ:1.00
 CL1 A:5XG401 0.0 54.5 1.0
C15 A:5XG401 1.7 53.7 1.0
C14 A:5XG401 2.7 54.5 1.0
C17 A:5XG401 2.8 48.3 1.0
N18 A:5XG401 3.1 50.0 1.0
C1 A:DMS402 3.2 73.4 1.0
C28 A:5XG401 3.2 50.2 1.0
CD1 A:ILE79 3.6 47.6 1.0
C27 A:5XG401 3.7 50.1 1.0
CD2 A:PHE97 3.8 39.2 1.0
CG A:PHE97 3.9 33.4 1.0
N13 A:5XG401 3.9 48.5 1.0
CB A:PHE97 4.0 32.9 1.0
C11 A:5XG401 4.1 55.1 1.0
CD1 A:LEU158 4.1 28.0 1.0
C19 A:5XG401 4.2 49.8 1.0
CG2 A:ILE79 4.2 37.7 1.0
CG1 A:ILE79 4.2 43.9 1.0
CE2 A:PHE97 4.4 35.4 1.0
C12 A:5XG401 4.5 54.2 1.0
CD1 A:PHE97 4.5 35.9 1.0
C20 A:5XG401 4.5 53.5 1.0
CB A:ALA50 4.6 31.9 1.0
O A:ASP98 4.7 31.9 0.5
O A:ASP98 4.8 34.5 0.5
CB A:ILE79 4.8 40.5 1.0
C21 A:5XG401 4.8 54.7 1.0
S A:DMS402 4.8 78.3 1.0
CB A:ALA172 4.8 37.1 1.0
CZ A:PHE97 5.0 34.0 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 07:51:52 2024

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