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Chlorine in PDB 5icp: CDK8-Cycc in Complex with [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (5-Methyl-Imidazo[5,1-B][1,3,4]Thiadiazol-2-Yl)-Methanone

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

All present enzymatic activity of CDK8-Cycc in Complex with [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (5-Methyl-Imidazo[5,1-B][1,3,4]Thiadiazol-2-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]- (5-Methyl-Imidazo[5,1-B][1,3,4]Thiadiazol-2-Yl)-Methanone, PDB code: 5icp 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) 84.39 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.390, 70.391, 168.739, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 21.6

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 1 in 5icp

Go back to Chlorine Binding Sites List in 5icp
Chlorine binding site 1 out of 1 in the CDK8-Cycc in Complex with [(S)-2-(4-Chloro-Phenyl)-Pyrrolidin-1-Yl]- (5-Methyl-Imidazo[5,1-B][1,3,4]Thiadiazol-2-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]- (5-Methyl-Imidazo[5,1-B][1,3,4]Thiadiazol-2-Yl)-Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:67.3
occ:1.00
 CL1 A:69Z401 0.0 67.3 1.0
C2 A:69Z401 1.7 59.2 1.0
C7 A:69Z401 2.7 50.2 1.0
C3 A:69Z401 2.7 52.0 1.0
O A:VAL27 2.9 47.4 1.0
C A:VAL27 3.5 48.4 1.0
O A:HOH573 3.5 49.6 1.0
NH1 A:ARG356 3.6 45.6 1.0
N A:GLY28 3.9 49.6 1.0
CA A:GLY28 3.9 46.9 1.0
CG2 A:VAL27 3.9 41.8 1.0
C6 A:69Z401 4.0 52.4 1.0
C4 A:69Z401 4.0 53.9 1.0
CD A:ARG356 4.0 46.8 1.0
CB A:VAL27 4.0 44.0 1.0
CZ A:ARG356 4.1 41.8 1.0
NE A:ARG356 4.3 41.5 1.0
CA A:VAL27 4.4 44.9 1.0
C5 A:69Z401 4.5 54.8 1.0
O A:HOH508 4.6 55.1 1.0
C23 A:69Z401 4.9 44.4 1.0
O A:HOH512 4.9 57.8 1.0
OH A:TYR32 5.0 53.2 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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