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Fluorine in PDB 5idp: CDK8-Cycc in Complex with (3-Amino-1H-Indazol-5-Yl)-[(S)-2-(4-Fluoro- Phenyl)-Piperidin-1-Yl]-Methanone

Enzymatic activity of CDK8-Cycc in Complex with (3-Amino-1H-Indazol-5-Yl)-[(S)-2-(4-Fluoro- Phenyl)-Piperidin-1-Yl]-Methanone

All present enzymatic activity of CDK8-Cycc in Complex with (3-Amino-1H-Indazol-5-Yl)-[(S)-2-(4-Fluoro- Phenyl)-Piperidin-1-Yl]-Methanone:
2.7.11.22; 2.7.11.23;

Protein crystallography data

The structure of CDK8-Cycc in Complex with (3-Amino-1H-Indazol-5-Yl)-[(S)-2-(4-Fluoro- Phenyl)-Piperidin-1-Yl]-Methanone, PDB code: 5idp 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) 86.17 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 71.113, 71.093, 172.335, 90.00, 90.00, 90.00
R / Rfree (%) 23.1 / 27.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the CDK8-Cycc in Complex with (3-Amino-1H-Indazol-5-Yl)-[(S)-2-(4-Fluoro- Phenyl)-Piperidin-1-Yl]-Methanone (pdb code 5idp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the CDK8-Cycc in Complex with (3-Amino-1H-Indazol-5-Yl)-[(S)-2-(4-Fluoro- Phenyl)-Piperidin-1-Yl]-Methanone, PDB code: 5idp:

Fluorine binding site 1 out of 1 in 5idp

Go back to Fluorine Binding Sites List in 5idp
Fluorine binding site 1 out of 1 in the CDK8-Cycc in Complex with (3-Amino-1H-Indazol-5-Yl)-[(S)-2-(4-Fluoro- Phenyl)-Piperidin-1-Yl]-Methanone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK8-Cycc in Complex with (3-Amino-1H-Indazol-5-Yl)-[(S)-2-(4-Fluoro- Phenyl)-Piperidin-1-Yl]-Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:70.8
occ:1.00
 F1 A:6A6401 0.0 70.8 1.0
C2 A:6A6401 1.3 72.6 1.0
C7 A:6A6401 2.4 69.1 1.0
C3 A:6A6401 2.4 72.8 1.0
O A:HOH510 2.7 39.5 1.0
NH1 A:ARG356 3.4 52.9 1.0
O A:VAL27 3.4 51.8 1.0
C6 A:6A6401 3.6 66.6 1.0
C4 A:6A6401 3.7 62.5 1.0
C5 A:6A6401 4.2 63.0 1.0
CE1 A:HIS106 4.2 50.1 1.0
CZ A:ARG356 4.3 50.8 1.0
OD1 A:ASP103 4.5 50.4 1.0
C A:VAL27 4.5 52.0 1.0
CD A:ARG356 4.8 58.9 1.0
NE A:ARG356 4.9 53.4 1.0
CA A:GLY28 4.9 52.2 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: Thu Aug 1 10:11:31 2024

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