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Fluorine in PDB 6tpa: CDK8/Cyclinc in Complex with Drug Etp-50775

Enzymatic activity of CDK8/Cyclinc in Complex with Drug Etp-50775

All present enzymatic activity of CDK8/Cyclinc in Complex with Drug Etp-50775:
2.7.11.22; 2.7.11.23;

Protein crystallography data

The structure of CDK8/Cyclinc in Complex with Drug Etp-50775, PDB code: 6tpa was solved by I.G.Munoz, J.Pastor, S.Martinez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 94.56 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 71.985, 72.339, 189.127, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 26.4

Other elements in 6tpa:

The structure of CDK8/Cyclinc in Complex with Drug Etp-50775 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the CDK8/Cyclinc in Complex with Drug Etp-50775 (pdb code 6tpa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the CDK8/Cyclinc in Complex with Drug Etp-50775, PDB code: 6tpa:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6tpa

Go back to Fluorine Binding Sites List in 6tpa
Fluorine binding site 1 out of 3 in the CDK8/Cyclinc in Complex with Drug Etp-50775


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK8/Cyclinc in Complex with Drug Etp-50775 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:42.9
occ:1.00
FAA A:NZ8501 0.0 42.9 1.0
CAB A:NZ8501 1.4 47.8 1.0
FAD A:NZ8501 2.2 45.5 1.0
FAC A:NZ8501 2.3 41.7 1.0
CAE A:NZ8501 2.4 48.1 1.0
O A:ILE171 2.7 47.3 1.0
CAF A:NZ8501 2.8 47.5 1.0
CG1 A:VAL78 3.3 38.0 1.0
CA A:ALA172 3.4 50.1 1.0
C A:ILE171 3.5 42.0 1.0
CBJ A:NZ8501 3.7 44.1 1.0
N A:ALA172 3.8 41.4 1.0
C A:ALA172 3.9 45.3 1.0
CAG A:NZ8501 4.2 44.5 1.0
CG2 A:ILE79 4.2 42.4 1.0
CLK A:NZ8501 4.3 58.3 1.0
N A:ASP173 4.3 41.9 1.0
N A:ILE79 4.3 41.6 1.0
CG2 A:ILE171 4.3 39.5 1.0
OAJ A:NZ8501 4.4 43.8 1.0
CD2 A:LEU70 4.4 43.3 1.0
O A:ALA172 4.4 40.6 1.0
CB A:ALA172 4.6 44.1 1.0
CB A:VAL78 4.6 36.0 1.0
CA A:ILE171 4.7 41.5 1.0
CB A:ILE171 4.7 38.9 1.0
CD1 A:LEU142 4.7 41.7 1.0
CB A:ILE79 4.7 45.1 1.0
CBI A:NZ8501 4.8 47.9 1.0
CA A:VAL78 4.9 44.3 1.0

Fluorine binding site 2 out of 3 in 6tpa

Go back to Fluorine Binding Sites List in 6tpa
Fluorine binding site 2 out of 3 in the CDK8/Cyclinc in Complex with Drug Etp-50775


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CDK8/Cyclinc in Complex with Drug Etp-50775 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:41.7
occ:1.00
FAC A:NZ8501 0.0 41.7 1.0
CAB A:NZ8501 1.4 47.8 1.0
FAD A:NZ8501 2.2 45.5 1.0
FAA A:NZ8501 2.3 42.9 1.0
CAE A:NZ8501 2.3 48.1 1.0
CLK A:NZ8501 2.5 58.3 1.0
CBJ A:NZ8501 2.7 44.1 1.0
CAF A:NZ8501 3.5 47.5 1.0
CD1 A:LEU142 3.5 41.7 1.0
CG1 A:VAL78 3.6 38.0 1.0
CD1 A:LEU73 3.7 48.2 1.0
CD2 A:LEU142 3.8 36.3 1.0
CBI A:NZ8501 4.1 47.9 1.0
CG A:LEU142 4.3 37.9 1.0
CD2 A:LEU70 4.5 43.3 1.0
CAG A:NZ8501 4.6 44.5 1.0
O A:ILE171 4.7 47.3 1.0
CBH A:NZ8501 4.8 43.6 1.0
CG1 A:VAL147 4.9 42.7 1.0
CB A:VAL78 5.0 36.0 1.0

Fluorine binding site 3 out of 3 in 6tpa

Go back to Fluorine Binding Sites List in 6tpa
Fluorine binding site 3 out of 3 in the CDK8/Cyclinc in Complex with Drug Etp-50775


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CDK8/Cyclinc in Complex with Drug Etp-50775 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:45.5
occ:1.00
FAD A:NZ8501 0.0 45.5 1.0
CAB A:NZ8501 1.4 47.8 1.0
FAC A:NZ8501 2.2 41.7 1.0
FAA A:NZ8501 2.2 42.9 1.0
CAE A:NZ8501 2.4 48.1 1.0
CLK A:NZ8501 2.9 58.3 1.0
CBJ A:NZ8501 3.0 44.1 1.0
CD2 A:HIS149 3.3 36.8 1.0
CAF A:NZ8501 3.4 47.5 1.0
CD1 A:LEU142 3.7 41.7 1.0
NE2 A:HIS149 3.9 36.9 1.0
C A:ALA172 3.9 45.3 1.0
O A:ALA172 3.9 40.6 1.0
CG2 A:ILE171 4.0 39.5 1.0
CB A:ASP173 4.2 45.9 1.0
O A:ILE171 4.2 47.3 1.0
CG A:HIS149 4.2 31.7 1.0
CBI A:NZ8501 4.2 47.9 1.0
CA A:ALA172 4.3 50.1 1.0
N A:ASP173 4.3 41.9 1.0
CAG A:NZ8501 4.5 44.5 1.0
C A:ILE171 4.5 42.0 1.0
N A:ALA172 4.6 41.4 1.0
CB A:HIS149 4.8 36.1 1.0
CA A:ASP173 4.8 41.9 1.0
CG1 A:VAL78 4.9 38.0 1.0
CBH A:NZ8501 4.9 43.6 1.0
CE1 A:HIS149 4.9 36.6 1.0

Reference:

S.Martinez-Gonzalez, A.B.Garcia, M.I.Albarran, A.Cebria, A.Amezquita-Alves, F.J.Garcia-Campos, J.Martinez-Gago, J.Martinez-Torrecuadrada, I.Munoz, C.Blanco-Aparicio, J.Pastor. Pyrido[2,3-B][1,5]Benzoxazepin-5(6H)-One Derivatives As CDK8 Inhibitors. Eur.J.Med.Chem. V. 201 12443 2020.
ISSN: ISSN 0223-5234
PubMed: 32599324
DOI: 10.1016/J.EJMECH.2020.112443
Page generated: Fri Aug 2 02:06:56 2024

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