Fluorine in PDB 6btw: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor

Enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor

All present enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor, PDB code: 6btw was solved by R.M.Counago, C.V.Dos Reis, G.P.De Souza, A.Azevedo, C.Guimaraes, A.Mascarello, F.Gama, M.Ferreira, K.B.Massirer, P.Arruda, A.M.Edwards, J.M.Elkins, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.89 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.576, 97.562, 193.284, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.5

Other elements in 6btw:

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 9 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor (pdb code 6btw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor, PDB code: 6btw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6btw

Go back to Fluorine Binding Sites List in 6btw
Fluorine binding site 1 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:46.1
occ:1.00
F1 A:E8D403 0.0 46.1 1.0
C12 A:E8D403 1.3 49.2 1.0
C13 A:E8D403 2.3 53.0 1.0
C11 A:E8D403 2.4 52.9 1.0
O2 A:E8D403 2.7 43.9 1.0
NZ A:LYS71 3.0 35.9 1.0
C15 A:E8D403 3.4 72.7 1.0
C10 A:E8D403 3.6 51.9 1.0
C1 A:E8D403 3.6 48.2 1.0
C14 A:E8D403 3.9 74.3 1.0
CB A:VAL196 3.9 21.2 1.0
CG2 A:VAL196 4.0 22.7 1.0
C16 A:E8D403 4.0 75.2 1.0
CE A:LYS71 4.1 36.0 1.0
C9 A:E8D403 4.1 49.1 1.0
N A:ASP197 4.1 20.5 1.0
CA A:ASP197 4.5 22.1 1.0
OE2 A:GLU83 4.7 23.2 1.0
CD A:LYS71 4.7 34.8 1.0
F2 A:E8D403 4.7 53.7 1.0
CG1 A:VAL196 4.7 20.8 1.0
CB A:ASP197 4.8 24.3 1.0
N3 A:E8D403 4.8 54.5 1.0
N1 A:E8D403 4.8 42.6 1.0
CD1 A:ILE51 4.9 30.1 1.0
C8 A:E8D403 4.9 68.1 1.0
C A:VAL196 4.9 21.8 1.0
CA A:VAL196 5.0 20.9 1.0

Fluorine binding site 2 out of 6 in 6btw

Go back to Fluorine Binding Sites List in 6btw
Fluorine binding site 2 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:53.7
occ:1.00
F2 A:E8D403 0.0 53.7 1.0
C10 A:E8D403 1.3 51.9 1.0
C9 A:E8D403 2.3 49.1 1.0
C11 A:E8D403 2.4 52.9 1.0
O2 A:E8D403 2.9 43.9 1.0
OH A:TYR87 3.0 29.9 1.0
CE A:MET131 3.1 53.2 1.0
CB A:PRO111 3.3 19.1 1.0
CG A:MET131 3.4 41.0 1.0
CB A:MET131 3.4 31.4 1.0
CZ A:TYR87 3.6 28.8 1.0
C1 A:E8D403 3.6 48.2 1.0
C12 A:E8D403 3.6 49.2 1.0
CG A:PRO111 3.7 19.4 1.0
SD A:MET131 4.0 54.3 1.0
CE2 A:TYR87 4.1 25.5 1.0
C13 A:E8D403 4.1 53.0 1.0
CE1 A:TYR87 4.3 30.6 1.0
CE2 A:PHE134 4.4 25.7 1.0
O A:ASP132 4.6 24.3 1.0
N1 A:E8D403 4.7 42.6 1.0
F1 A:E8D403 4.7 46.1 1.0
CA A:MET131 4.8 26.4 1.0
CA A:PRO111 4.8 20.0 1.0
CG1 A:VAL196 4.8 20.8 1.0
CD A:PRO111 5.0 19.7 1.0

Fluorine binding site 3 out of 6 in 6btw

Go back to Fluorine Binding Sites List in 6btw
Fluorine binding site 3 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:44.7
occ:1.00
F1 B:E8D404 0.0 44.7 1.0
C12 B:E8D404 1.4 40.0 1.0
C13 B:E8D404 2.4 38.6 1.0
C11 B:E8D404 2.4 37.6 1.0
O2 B:E8D404 2.7 36.5 1.0
NZ B:LYS71 3.2 46.5 1.0
CE B:LYS71 3.3 47.6 1.0
C17 B:E8D404 3.4 49.3 1.0
C10 B:E8D404 3.6 37.2 1.0
C1 B:E8D404 3.6 38.2 1.0
C16 B:E8D404 3.7 48.2 1.0
O B:HOH656 3.8 52.3 1.0
CG2 B:VAL196 3.8 28.6 1.0
CB B:VAL196 4.0 26.8 1.0
C18 B:E8D404 4.0 45.1 1.0
C9 B:E8D404 4.1 37.7 1.0
CD1 B:ILE51 4.2 57.6 1.0
N B:ASP197 4.4 24.4 1.0
C15 B:E8D404 4.6 49.4 1.0
CB B:ASP197 4.7 28.8 1.0
CA B:ASP197 4.7 27.1 1.0
F2 B:E8D404 4.7 36.2 1.0
CD B:LYS71 4.8 46.9 1.0
CG1 B:VAL196 4.8 26.6 1.0
N1 B:E8D404 4.8 39.2 1.0
N3 B:E8D404 4.8 39.5 1.0
C8 B:E8D404 4.8 46.9 1.0

Fluorine binding site 4 out of 6 in 6btw

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Fluorine binding site 4 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:36.2
occ:1.00
F2 B:E8D404 0.0 36.2 1.0
C10 B:E8D404 1.3 37.2 1.0
C9 B:E8D404 2.3 37.7 1.0
C11 B:E8D404 2.4 37.6 1.0
O2 B:E8D404 2.8 36.5 1.0
O B:HOH509 3.1 40.0 1.0
CE B:MET131 3.4 29.4 1.0
CB B:PRO111 3.5 25.7 1.0
CB B:MET131 3.5 31.9 1.0
C12 B:E8D404 3.6 40.0 1.0
C1 B:E8D404 3.6 38.2 1.0
CG B:PRO111 3.7 24.9 1.0
CG B:MET131 3.7 30.0 1.0
OH B:TYR87 4.0 23.7 1.0
CE2 B:PHE134 4.1 29.2 1.0
C13 B:E8D404 4.1 38.6 1.0
SD B:MET131 4.3 29.9 1.0
CG1 B:VAL196 4.5 26.6 1.0
CB B:VAL196 4.6 26.8 1.0
O B:ASP132 4.7 33.7 1.0
F1 B:E8D404 4.7 44.7 1.0
N1 B:E8D404 4.7 39.2 1.0
NZ B:LYS71 4.8 46.5 1.0
CA B:MET131 4.8 32.4 1.0
CE B:LYS71 4.9 47.6 1.0
CZ B:TYR87 4.9 25.4 1.0
CD2 B:PHE134 4.9 30.4 1.0
CZ B:PHE134 4.9 28.4 1.0
CD B:PRO111 5.0 25.9 1.0
CA B:PRO111 5.0 25.3 1.0
N B:ASP132 5.0 31.1 1.0

Fluorine binding site 5 out of 6 in 6btw

Go back to Fluorine Binding Sites List in 6btw
Fluorine binding site 5 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F404

b:26.1
occ:1.00
F1 D:E8D404 0.0 26.1 1.0
C12 D:E8D404 1.3 24.1 1.0
C13 D:E8D404 2.3 26.0 1.0
C11 D:E8D404 2.4 24.4 1.0
O2 D:E8D404 2.8 25.9 1.0
O D:HOH508 3.2 29.2 1.0
CB D:MET131 3.4 28.2 1.0
CE D:MET131 3.4 26.4 1.0
CG D:MET131 3.6 27.6 1.0
CB D:PRO111 3.6 20.6 1.0
C1 D:E8D404 3.6 28.2 1.0
C10 D:E8D404 3.6 27.8 1.0
CG D:PRO111 3.6 20.4 1.0
OH D:TYR87 4.0 25.3 1.0
C9 D:E8D404 4.1 26.4 1.0
CE2 D:PHE134 4.2 24.8 1.0
CG1 D:VAL196 4.2 21.6 1.0
SD D:MET131 4.3 26.3 1.0
CB D:VAL196 4.4 20.2 1.0
O D:ASP132 4.6 26.7 1.0
N1 D:E8D404 4.7 32.0 1.0
F2 D:E8D404 4.7 31.3 1.0
CA D:MET131 4.8 29.9 1.0
CD2 D:PHE134 4.9 27.9 1.0
CZ D:TYR87 4.9 23.5 1.0
CD D:LYS71 4.9 37.1 1.0
NZ D:LYS71 5.0 35.1 1.0
N D:ASP132 5.0 29.7 1.0
CD D:PRO111 5.0 20.4 1.0

Fluorine binding site 6 out of 6 in 6btw

Go back to Fluorine Binding Sites List in 6btw
Fluorine binding site 6 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F404

b:31.3
occ:1.00
F2 D:E8D404 0.0 31.3 1.0
C10 D:E8D404 1.4 27.8 1.0
C9 D:E8D404 2.4 26.4 1.0
C11 D:E8D404 2.4 24.4 1.0
O2 D:E8D404 2.7 25.9 1.0
NZ D:LYS71 3.3 35.1 1.0
C17 D:E8D404 3.4 47.4 1.0
O D:HOH681 3.4 44.1 1.0
C12 D:E8D404 3.6 24.1 1.0
C1 D:E8D404 3.6 28.2 1.0
CE D:LYS71 3.6 36.7 1.0
CD1 D:ILE51 3.7 52.5 1.0
C16 D:E8D404 3.7 48.7 1.0
CG2 D:VAL196 3.9 20.3 1.0
C18 D:E8D404 4.0 45.6 1.0
C13 D:E8D404 4.1 26.0 1.0
CD D:LYS71 4.1 37.1 1.0
CB D:VAL196 4.2 20.2 1.0
O D:HOH503 4.2 44.7 1.0
C15 D:E8D404 4.5 50.8 1.0
N D:ASP197 4.5 21.7 1.0
F1 D:E8D404 4.7 26.1 1.0
CB D:ASP197 4.8 26.0 1.0
C8 D:E8D404 4.8 45.1 1.0
N3 D:E8D404 4.8 35.5 1.0
N1 D:E8D404 4.8 32.0 1.0
CA D:ASP197 4.9 23.3 1.0
CG D:LYS71 4.9 38.1 1.0
C14 D:E8D404 5.0 48.8 1.0
CG1 D:VAL196 5.0 21.6 1.0

Reference:

R.M.Counago, C.V.Dos Reis, G.P.De Souza, H.Azevedo, C.Guimaraes, A.Mascarello, F.Gama, M.Ferreira, K.B.Massirer, P.Arruda, A.M.Edwards, J.M.Elkins, Structural Genomics Consortium (Sgc). Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Phenyl-Pteridinone Inhibitor To Be Published.
Page generated: Sun Dec 13 12:46:04 2020

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