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Chlorine in PDB 5idn: CDK8-Cycc in Complex with [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (3-Methyl-1H-Pyrazolo[3,4-B]Pyridin-5-Yl)-Methanone

Enzymatic activity of CDK8-Cycc in Complex with [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (3-Methyl-1H-Pyrazolo[3,4-B]Pyridin-5-Yl)-Methanone

All present enzymatic activity of CDK8-Cycc in Complex with [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (3-Methyl-1H-Pyrazolo[3,4-B]Pyridin-5-Yl)-Methanone:
2.7.11.22; 2.7.11.23;

Protein crystallography data

The structure of CDK8-Cycc in Complex with [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (3-Methyl-1H-Pyrazolo[3,4-B]Pyridin-5-Yl)-Methanone, PDB code: 5idn was solved by D.Musil, J.Blagg, A.Mallinger, P.Czodrowski, K.Schiemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 84.01 / 2.26
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.460, 73.467, 168.020, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 25.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the CDK8-Cycc in Complex with [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (3-Methyl-1H-Pyrazolo[3,4-B]Pyridin-5-Yl)-Methanone (pdb code 5idn). 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 [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (3-Methyl-1H-Pyrazolo[3,4-B]Pyridin-5-Yl)-Methanone, PDB code: 5idn:

Chlorine binding site 1 out of 1 in 5idn

Go back to Chlorine Binding Sites List in 5idn
Chlorine binding site 1 out of 1 in the CDK8-Cycc in Complex with [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (3-Methyl-1H-Pyrazolo[3,4-B]Pyridin-5-Yl)-Methanone


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 [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (3-Methyl-1H-Pyrazolo[3,4-B]Pyridin-5-Yl)-Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:41.6
occ:1.00
 CL1 A:6A7401 0.0 41.6 1.0
C2 A:6A7401 1.7 37.8 1.0
C7 A:6A7401 2.7 38.6 1.0
C3 A:6A7401 2.7 37.4 1.0
O A:VAL27 3.4 38.5 1.0
CA A:GLY28 3.7 37.7 1.0
NH1 A:ARG356 3.8 36.9 1.0
C A:VAL27 3.8 37.1 1.0
O A:HOH577 3.9 47.6 1.0
N A:GLY28 3.9 37.1 1.0
C6 A:6A7401 4.0 37.4 1.0
C4 A:6A7401 4.0 36.6 1.0
O A:HOH611 4.1 39.8 1.0
CG2 A:VAL27 4.1 36.8 1.0
CZ A:ARG356 4.3 38.7 1.0
O A:HOH504 4.4 45.3 1.0
OH A:TYR32 4.5 37.9 1.0
CB A:VAL27 4.5 37.6 1.0
C5 A:6A7401 4.5 37.7 1.0
CD A:ARG356 4.5 43.4 1.0
NE A:ARG356 4.6 40.0 1.0
O A:HOH527 4.8 49.6 1.0
CA A:VAL27 4.8 37.8 1.0
O A:HOH518 4.9 30.6 1.0
C25 A:6A7401 4.9 33.1 1.0
O A:HOH579 5.0 38.8 1.0
C A:GLY28 5.0 37.4 1.0

Reference:

P.Czodrowski, A.Mallinger, D.Wienke, C.Esdar, O.Poschke, M.Busch, F.Rohdich, S.A.Eccles, M.J.Ortiz-Ruiz, R.Schneider, F.I.Raynaud, P.A.Clarke, D.Musil, D.Schwarz, T.Dale, K.Urbahns, J.Blagg, K.Schiemann. Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered By High-Throughput Screening. J. Med. Chem. V. 59 9337 2016.
ISSN: ISSN 1520-4804
PubMed: 27490956
DOI: 10.1021/ACS.JMEDCHEM.6B00597
Page generated: Fri Jul 26 09:16:26 2024

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