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

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

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

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-Pteridinone Inhibitor, PDB code: 6cfm 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) 20.00 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.618, 96.839, 192.318, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 24.5

Other elements in 6cfm:

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

Chlorine (Cl) 7 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-Pteridinone Inhibitor (pdb code 6cfm). 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 Propynyl-Pteridinone Inhibitor, PDB code: 6cfm:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6cfm

Go back to Fluorine Binding Sites List in 6cfm
Fluorine binding site 1 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:47.9
occ:1.00
F1 A:EA7402 0.0 47.9 1.0
C11 A:EA7402 1.4 48.6 1.0
C12 A:EA7402 2.3 47.4 1.0
C10 A:EA7402 2.4 48.8 1.0
O2 A:EA7402 2.8 47.4 1.0
OH A:TYR87 3.0 34.2 1.0
CE A:MET131 3.3 51.9 1.0
CG A:MET131 3.5 46.6 1.0
CB A:MET131 3.5 41.6 1.0
CZ A:TYR87 3.5 32.2 1.0
CB A:PRO111 3.6 30.9 1.0
C7 A:EA7402 3.6 46.6 1.0
C9 A:EA7402 3.6 47.0 1.0
CG A:PRO111 3.8 30.5 1.0
CE2 A:TYR87 4.1 31.8 1.0
SD A:MET131 4.1 55.1 1.0
C8 A:EA7402 4.1 47.1 1.0
CE1 A:TYR87 4.2 32.3 1.0
CE2 A:PHE134 4.6 30.3 1.0
O A:ASP132 4.6 31.9 1.0
F2 A:EA7402 4.7 47.9 1.0
N5 A:EA7402 4.7 45.2 1.0
CA A:MET131 4.8 36.3 1.0
CG1 A:VAL196 4.9 27.7 1.0
CB A:VAL196 4.9 28.2 1.0
N A:ASP132 5.0 33.1 1.0

Fluorine binding site 2 out of 6 in 6cfm

Go back to Fluorine Binding Sites List in 6cfm
Fluorine binding site 2 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:47.9
occ:1.00
F2 A:EA7402 0.0 47.9 1.0
C9 A:EA7402 1.4 47.0 1.0
C10 A:EA7402 2.4 48.8 1.0
C8 A:EA7402 2.4 47.1 1.0
O2 A:EA7402 2.7 47.4 1.0
NZ A:LYS71 3.1 44.2 1.0
C11 A:EA7402 3.6 48.6 1.0
C7 A:EA7402 3.6 46.6 1.0
CG2 A:VAL196 3.9 28.5 1.0
CB A:VAL196 4.0 28.2 1.0
C12 A:EA7402 4.1 47.4 1.0
N A:ASP197 4.2 30.1 1.0
CE A:LYS71 4.3 43.2 1.0
CA A:ASP197 4.5 31.0 1.0
F1 A:EA7402 4.7 47.9 1.0
OE2 A:GLU83 4.7 33.6 1.0
CD A:LYS71 4.8 42.6 1.0
CB A:ASP197 4.8 33.4 1.0
CD1 A:ILE51 4.8 37.4 1.0
C17 A:EA7402 4.8 45.8 1.0
N5 A:EA7402 4.8 45.2 1.0
N3 A:EA7402 4.8 46.9 1.0
CG1 A:VAL196 4.9 27.7 1.0
C A:VAL196 5.0 28.7 1.0

Fluorine binding site 3 out of 6 in 6cfm

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Fluorine binding site 3 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:48.4
occ:1.00
F1 B:EA7404 0.0 48.4 1.0
C11 B:EA7404 1.4 46.8 1.0
C10 B:EA7404 2.4 47.1 1.0
C12 B:EA7404 2.4 46.5 1.0
O2 B:EA7404 2.7 45.3 1.0
CE B:MET131 3.4 55.7 1.0
CB B:MET131 3.5 53.9 1.0
CG B:MET131 3.6 54.8 1.0
C9 B:EA7404 3.6 47.9 1.0
C7 B:EA7404 3.6 47.5 1.0
CB B:PRO111 3.7 48.6 1.0
CG B:PRO111 3.8 48.5 1.0
OH B:TYR87 3.9 45.7 1.0
C8 B:EA7404 4.1 46.9 1.0
SD B:MET131 4.2 57.4 1.0
CG1 B:VAL196 4.3 41.8 1.0
CB B:VAL196 4.4 41.4 1.0
CE2 B:PHE134 4.5 38.3 1.0
F2 B:EA7404 4.7 43.2 1.0
CD B:LYS71 4.7 65.1 1.0
N5 B:EA7404 4.7 49.2 1.0
CZ B:TYR87 4.8 42.2 1.0
NZ B:LYS71 4.9 64.0 1.0
CA B:MET131 4.9 52.3 1.0
O B:ASP132 5.0 58.9 1.0

Fluorine binding site 4 out of 6 in 6cfm

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Fluorine binding site 4 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:43.2
occ:1.00
F2 B:EA7404 0.0 43.2 1.0
C9 B:EA7404 1.4 47.9 1.0
C8 B:EA7404 2.4 46.9 1.0
C10 B:EA7404 2.4 47.1 1.0
O2 B:EA7404 2.8 45.3 1.0
NZ B:LYS71 3.4 64.0 1.0
C11 B:EA7404 3.6 46.8 1.0
C7 B:EA7404 3.6 47.5 1.0
CE B:LYS71 3.8 65.2 1.0
CG2 B:VAL196 4.0 41.6 1.0
CD1 B:ILE51 4.0 75.8 1.0
C12 B:EA7404 4.1 46.5 1.0
CB B:VAL196 4.1 41.4 1.0
N B:ASP197 4.4 39.8 1.0
CD B:LYS71 4.4 65.1 1.0
CB B:ASP197 4.5 41.8 1.0
CA B:ASP197 4.7 41.0 1.0
F1 B:EA7404 4.7 48.4 1.0
N5 B:EA7404 4.9 49.2 1.0
N3 B:EA7404 4.9 52.2 1.0
CG1 B:VAL196 5.0 41.8 1.0

Fluorine binding site 5 out of 6 in 6cfm

Go back to Fluorine Binding Sites List in 6cfm
Fluorine binding site 5 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F404

b:32.0
occ:1.00
F1 D:EA7404 0.0 32.0 1.0
C11 D:EA7404 1.3 29.8 1.0
C12 D:EA7404 2.3 29.7 1.0
C10 D:EA7404 2.3 29.7 1.0
O2 D:EA7404 2.7 28.9 1.0
CE D:MET131 3.3 44.3 1.0
CG D:MET131 3.4 40.2 1.0
CB D:MET131 3.4 38.9 1.0
C9 D:EA7404 3.6 30.8 1.0
C7 D:EA7404 3.6 30.6 1.0
CG D:PRO111 3.7 32.8 1.0
CB D:PRO111 3.7 32.8 1.0
OH D:TYR87 3.7 34.1 1.0
SD D:MET131 4.0 43.0 1.0
C8 D:EA7404 4.1 30.3 1.0
CB D:VAL196 4.3 27.6 1.0
CG1 D:VAL196 4.4 27.9 1.0
CE2 D:PHE134 4.5 35.2 1.0
CZ D:TYR87 4.6 33.8 1.0
F2 D:EA7404 4.7 33.1 1.0
N5 D:EA7404 4.7 30.9 1.0
CA D:MET131 4.8 38.8 1.0
CD D:LYS71 4.9 51.0 1.0
NZ D:LYS71 4.9 52.9 1.0
CD D:PRO111 4.9 33.1 1.0
OE2 D:GLU83 4.9 40.8 1.0
O D:ASP132 5.0 39.5 1.0
CA D:VAL196 5.0 28.2 1.0
N D:ASP197 5.0 29.6 1.0

Fluorine binding site 6 out of 6 in 6cfm

Go back to Fluorine Binding Sites List in 6cfm
Fluorine binding site 6 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A Propynyl-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 Propynyl-Pteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F404

b:33.1
occ:1.00
F2 D:EA7404 0.0 33.1 1.0
C9 D:EA7404 1.3 30.8 1.0
C8 D:EA7404 2.3 30.3 1.0
C10 D:EA7404 2.3 29.7 1.0
O2 D:EA7404 2.7 28.9 1.0
NZ D:LYS71 3.4 52.9 1.0
C11 D:EA7404 3.6 29.8 1.0
C7 D:EA7404 3.6 30.6 1.0
CG2 D:VAL196 3.7 27.9 1.0
O D:HOH535 3.8 37.1 1.0
CE D:LYS71 3.9 52.9 1.0
CD1 D:ILE51 3.9 51.9 1.0
C12 D:EA7404 4.1 29.7 1.0
CB D:VAL196 4.1 27.6 1.0
CD D:LYS71 4.2 51.0 1.0
N D:ASP197 4.3 29.6 1.0
CB D:ASP197 4.3 32.8 1.0
C17 D:EA7404 4.5 32.9 1.0
CA D:ASP197 4.6 30.6 1.0
N3 D:EA7404 4.6 31.2 1.0
F1 D:EA7404 4.7 32.0 1.0
N5 D:EA7404 4.8 30.9 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 Propynyl-Pteridinone Inhibitor To Be Published.
Page generated: Thu Aug 1 18:31:47 2024

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