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Chlorine in PDB 5bnj: CDK8/Cycc in Complex with 8-{3-Chloro-5-[4-(1-Methyl-1H-Pyrazol-4-Yl)- Phenyl]-Pyridin- 4-Yl}-2,8-Diaza-Spiro[4.5]Decan-1-One

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

All present enzymatic activity of CDK8/Cycc in Complex with 8-{3-Chloro-5-[4-(1-Methyl-1H-Pyrazol-4-Yl)- Phenyl]-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-{3-Chloro-5-[4-(1-Methyl-1H-Pyrazol-4-Yl)- Phenyl]-Pyridin- 4-Yl}-2,8-Diaza-Spiro[4.5]Decan-1-One, PDB code: 5bnj was solved by D.Musil, J.Blagg, D.Wienke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 86.27 / 2.64
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.787, 71.489, 172.532, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 27.3

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 1 in 5bnj

Go back to Chlorine Binding Sites List in 5bnj
Chlorine binding site 1 out of 1 in the CDK8/Cycc in Complex with 8-{3-Chloro-5-[4-(1-Methyl-1H-Pyrazol-4-Yl)- Phenyl]-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-{3-Chloro-5-[4-(1-Methyl-1H-Pyrazol-4-Yl)- Phenyl]-Pyridin- 4-Yl}-2,8-Diaza-Spiro[4.5]Decan-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:47.7
occ:1.00
 CL1 A:4TV501 0.0 47.7 1.0
C17 A:4TV501 1.7 46.0 1.0
C16 A:4TV501 2.7 45.5 1.0
C19 A:4TV501 2.8 47.2 1.0
N20 A:4TV501 3.0 48.1 1.0
C21 A:4TV501 3.4 50.4 1.0
CD2 A:PHE97 3.5 42.8 1.0
CG A:PHE97 3.7 44.2 1.0
CG1 A:ILE79 3.8 49.9 1.0
C22 A:4TV501 3.9 50.5 1.0
CB A:PHE97 3.9 44.0 1.0
N15 A:4TV501 3.9 46.0 1.0
C13 A:4TV501 4.1 47.3 1.0
CE2 A:PHE97 4.1 43.7 1.0
CD1 A:ILE79 4.1 51.5 1.0
C30 A:4TV501 4.1 49.3 1.0
CD1 A:PHE97 4.4 41.0 1.0
O A:HOH629 4.4 38.8 1.0
C29 A:4TV501 4.5 51.4 1.0
CB A:ALA50 4.5 50.9 1.0
CD1 A:LEU158 4.5 43.2 1.0
C14 A:4TV501 4.5 47.2 1.0
CG2 A:ILE79 4.7 49.5 1.0
CB A:ILE79 4.7 48.2 1.0
CZ A:PHE97 4.7 42.6 1.0
C23 A:4TV501 4.8 53.4 1.0
CE1 A:PHE97 4.8 41.6 1.0
O A:ASP98 4.9 45.8 1.0
CB A:ALA172 4.9 46.9 1.0

Reference:

T.Dale, P.A.Clarke, C.Esdar, D.Waalboer, O.Adeniji-Popoola, M.J.Ortiz-Ruiz, A.Mallinger, R.S.Samant, P.Czodrowski, D.Musil, D.Schwarz, K.Schneider, M.Stubbs, K.Ewan, E.Fraser, R.Tepoele, W.Court, G.Box, M.Valenti, A.De Haven Brandon, S.Gowan, F.Rohdich, F.Raynaud, R.Schneider, O.Poeschke, A.Blaukat, P.Workman, K.Schiemann, S.A.Eccles, D.Wienke, J.Blagg. A Selective Chemical Probe For Exploring the Role of CDK8 and CDK19 in Human Disease. Nat.Chem.Biol. V. 11 973 2015.
ISSN: ESSN 1552-4469
PubMed: 26502155
DOI: 10.1038/NCHEMBIO.1952
Page generated: Fri Jul 26 05:35:12 2024

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