Atomistry » Fluorine » PDB 5hu1-5iev » 5idp
Atomistry »
  Fluorine »
    PDB 5hu1-5iev »
      5idp »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy