Atomistry » Chlorine » PDB 5hqa-5i1f » 5hvy
Atomistry »
  Chlorine »
    PDB 5hqa-5i1f »
      5hvy »

Chlorine in PDB 5hvy: CDK8/Cycc in Complex with Compound 20

Enzymatic activity of CDK8/Cycc in Complex with Compound 20

All present enzymatic activity of CDK8/Cycc in Complex with Compound 20:
2.7.11.22; 2.7.11.23;

Protein crystallography data

The structure of CDK8/Cycc in Complex with Compound 20, PDB code: 5hvy was solved by J.R.Kiefer, E.V.Schneider, K.Maskos, P.Bergeron, M.Koehler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.27 / 2.39
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.184, 71.859, 180.821, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22

Other elements in 5hvy:

The structure of CDK8/Cycc in Complex with Compound 20 also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the CDK8/Cycc in Complex with Compound 20 (pdb code 5hvy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the CDK8/Cycc in Complex with Compound 20, PDB code: 5hvy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5hvy

Go back to Chlorine Binding Sites List in 5hvy
Chlorine binding site 1 out of 2 in the CDK8/Cycc in Complex with Compound 20


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 Compound 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:81.6
occ:1.00
HG2 B:GLN41 2.6 43.6 1.0
O B:HOH463 3.0 44.2 1.0
HG3 B:GLN41 3.2 43.6 1.0
CG B:GLN41 3.3 36.3 1.0
HB2 B:TYR73 3.4 29.6 1.0
HE21 B:GLN41 3.4 50.6 1.0
HE1 B:PHE69 3.6 19.4 1.0
OH B:TYR37 3.9 39.9 1.0
HA B:GLN41 3.9 37.5 1.0
HB3 B:TYR73 3.9 29.6 1.0
HE1 B:TYR37 4.0 36.4 1.0
NE2 B:GLN41 4.0 42.2 1.0
CB B:TYR73 4.1 24.7 1.0
CD B:GLN41 4.1 48.0 1.0
HH B:TYR37 4.3 47.9 1.0
CZ B:TYR37 4.3 34.4 1.0
HA B:LYS70 4.3 36.2 1.0
CE1 B:TYR37 4.3 30.3 1.0
HD21 B:LEU78 4.3 33.3 1.0
CE1 B:PHE69 4.4 16.2 1.0
HD2 B:TYR73 4.5 36.7 1.0
HG2 B:LYS70 4.5 18.0 1.0
CB B:GLN41 4.5 41.9 1.0
HD1 B:PHE69 4.5 30.4 1.0
CA B:GLN41 4.7 31.2 1.0
HE22 B:GLN41 4.7 50.6 1.0
HB3 B:GLN41 4.8 50.3 1.0
CD1 B:PHE69 4.9 25.3 1.0
CG B:TYR73 4.9 29.4 1.0
HZ3 B:LYS70 4.9 46.9 1.0
CD2 B:TYR73 4.9 30.6 1.0

Chlorine binding site 2 out of 2 in 5hvy

Go back to Chlorine Binding Sites List in 5hvy
Chlorine binding site 2 out of 2 in the CDK8/Cycc in Complex with Compound 20


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CDK8/Cycc in Complex with Compound 20 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:67.6
occ:1.00
O B:ALA0 3.5 44.3 1.0
HG23 B:ILE151 3.6 31.4 1.0
HB3 B:LYS-1 3.7 64.4 1.0
HD3 B:LYS-1 3.8 87.7 1.0
HA B:ALA2 3.8 52.6 1.0
HB2 B:MET1 3.9 39.7 1.0
HG22 B:ILE151 4.2 31.4 1.0
CG2 B:ILE151 4.2 26.1 1.0
CE2 B:TYR153 4.2 33.6 1.0
HG21 B:ILE151 4.2 31.4 1.0
HA B:TYR153 4.3 39.1 1.0
CD2 B:TYR153 4.3 32.5 1.0
HD2 B:LYS-1 4.3 87.7 1.0
HE2 B:TYR153 4.3 40.3 1.0
O B:VAL152 4.3 30.6 1.0
CD B:LYS-1 4.5 73.1 1.0
CZ B:TYR153 4.5 34.7 1.0
HD2 B:TYR153 4.5 39.0 1.0
CB B:LYS-1 4.6 53.7 1.0
CA B:ALA2 4.6 43.8 1.0
N B:ALA2 4.6 44.8 1.0
HB2 B:LYS-1 4.6 64.4 1.0
O B:HOH450 4.7 34.9 1.0
CG B:TYR153 4.7 36.9 1.0
C B:MET1 4.7 29.7 1.0
C B:ALA0 4.7 32.9 1.0
O B:HOH436 4.8 27.1 1.0
HD12 B:ILE151 4.8 31.2 1.0
CB B:MET1 4.9 33.1 1.0
CE1 B:TYR153 4.9 37.2 1.0
H B:ALA2 4.9 53.7 1.0
O B:MET1 4.9 34.2 1.0
CD1 B:TYR153 5.0 31.2 1.0
C B:VAL152 5.0 21.6 1.0
HB2 B:ALA2 5.0 68.3 1.0
OH B:TYR153 5.0 40.4 1.0

Reference:

P.Bergeron, M.F.Koehler, E.M.Blackwood, K.Bowman, K.Clark, R.Firestein, J.R.Kiefer, K.Maskos, M.L.Mccleland, L.Orren, S.Ramaswamy, L.Salphati, S.Schmidt, E.V.Schneider, J.Wu, M.Beresini. Design and Development of A Series of Potent and Selective Type II Inhibitors of CDK8. Acs Med.Chem.Lett. V. 7 595 2016.
ISSN: ISSN 1948-5875
PubMed: 27326333
DOI: 10.1021/ACSMEDCHEMLETT.6B00044
Page generated: Sat Jul 12 02:54:20 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy