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Fluorine in PDB 6csw: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor

Enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor

All present enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor:
2.7.11.1;

Protein crystallography data

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

Resolution Low / High (Å) 34.80 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.830, 96.987, 191.670, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 23.3

Other elements in 6csw:

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 4 in 6csw

Go back to Fluorine Binding Sites List in 6csw
Fluorine binding site 1 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine 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 N- Methyl-N-Propyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:49.4
occ:1.00
 F1 B:FBY401 0.0 49.4 1.0
C4 B:FBY401 1.3 49.0 1.0
C3 B:FBY401 2.3 47.6 1.0
C5 B:FBY401 2.4 49.5 1.0
O1 B:FBY401 2.7 44.4 1.0
NZ B:LYS71 3.0 50.3 1.0
C3 B:GOL408 3.0 70.7 1.0
CE B:LYS71 3.3 53.3 1.0
C2 B:FBY401 3.6 47.0 1.0
C6 B:FBY401 3.6 49.1 1.0
C1 B:GOL408 3.7 68.3 1.0
CG2 B:VAL196 3.9 37.5 1.0
C2 B:GOL408 4.0 69.1 1.0
CD1 B:ILE51 4.0 63.1 1.0
O3 B:GOL408 4.0 74.0 1.0
C1 B:FBY401 4.1 47.7 1.0
CB B:VAL196 4.2 37.6 1.0
N B:ASP197 4.3 36.2 1.0
CD B:LYS71 4.4 55.0 1.0
CB B:ASP197 4.6 37.2 1.0
CA B:ASP197 4.7 36.6 1.0
F2 B:FBY401 4.7 46.3 1.0
O2 B:GOL408 4.7 66.7 1.0
N1 B:FBY401 4.8 50.7 1.0
N3 B:FBY401 4.9 54.7 1.0

Fluorine binding site 2 out of 4 in 6csw

Go back to Fluorine Binding Sites List in 6csw
Fluorine binding site 2 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine 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 N- Methyl-N-Propyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:46.3
occ:1.00
 F2 B:FBY401 0.0 46.3 1.0
C2 B:FBY401 1.4 47.0 1.0
C1 B:FBY401 2.3 47.7 1.0
C3 B:FBY401 2.4 47.6 1.0
O1 B:FBY401 2.8 44.4 1.0
O B:HOH505 3.1 38.7 1.0
CB B:MET131 3.3 49.1 1.0
CG B:MET131 3.4 48.0 1.0
CE B:MET131 3.6 43.6 1.0
C4 B:FBY401 3.6 49.0 1.0
C6 B:FBY401 3.6 49.1 1.0
CB B:PRO111 3.6 38.5 1.0
CG B:PRO111 3.8 36.1 1.0
OH B:TYR87 4.1 37.7 1.0
C5 B:FBY401 4.1 49.5 1.0
SD B:MET131 4.3 46.6 1.0
CE2 B:PHE134 4.4 44.2 1.0
CG1 B:VAL196 4.4 38.3 1.0
CB B:VAL196 4.5 37.6 1.0
F1 B:FBY401 4.7 49.4 1.0
N1 B:FBY401 4.7 50.7 1.0
O B:ASP132 4.7 51.6 1.0
CA B:MET131 4.8 52.2 1.0
CD B:LYS71 4.8 55.0 1.0
NZ B:LYS71 4.9 50.3 1.0
CZ B:TYR87 5.0 38.5 1.0
N B:ASP132 5.0 51.6 1.0

Fluorine binding site 3 out of 4 in 6csw

Go back to Fluorine Binding Sites List in 6csw
Fluorine binding site 3 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine 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 N- Methyl-N-Propyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:30.0
occ:1.00
 F1 D:FBY401 0.0 30.0 1.0
C4 D:FBY401 1.4 29.4 1.0
C3 D:FBY401 2.4 28.5 1.0
C5 D:FBY401 2.4 29.6 1.0
O1 D:FBY401 2.7 27.7 1.0
O3 D:SO4406 3.0 90.2 1.0
NZ D:LYS71 3.4 38.5 1.0
CE D:LYS71 3.4 40.9 1.0
O4 D:SO4406 3.4 82.5 1.0
C2 D:FBY401 3.6 28.3 1.0
C6 D:FBY401 3.6 30.2 1.0
S D:SO4406 3.8 89.9 1.0
CG2 D:VAL196 3.8 28.3 1.0
CD1 D:ILE51 3.9 54.0 1.0
C1 D:FBY401 4.1 28.6 1.0
CB D:VAL196 4.1 28.1 1.0
CD D:LYS71 4.2 42.3 1.0
N D:ASP197 4.3 27.5 1.0
O2 D:SO4406 4.4 90.0 1.0
CB D:ASP197 4.4 28.7 1.0
CA D:ASP197 4.6 27.9 1.0
F2 D:FBY401 4.7 27.7 1.0
N1 D:FBY401 4.8 31.9 1.0
N3 D:FBY401 4.8 35.7 1.0
CG1 D:VAL196 5.0 28.8 1.0

Fluorine binding site 4 out of 4 in 6csw

Go back to Fluorine Binding Sites List in 6csw
Fluorine binding site 4 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Methyl-N-Propyl-Dihydropteridine 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 N- Methyl-N-Propyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:27.7
occ:1.00
 F2 D:FBY401 0.0 27.7 1.0
C2 D:FBY401 1.4 28.3 1.0
C1 D:FBY401 2.4 28.6 1.0
C3 D:FBY401 2.4 28.5 1.0
O1 D:FBY401 2.7 27.7 1.0
O D:HOH513 3.1 33.4 1.0
CB D:MET131 3.4 39.8 1.0
CE D:MET131 3.5 36.1 1.0
CG D:MET131 3.5 39.4 1.0
C4 D:FBY401 3.6 29.4 1.0
C6 D:FBY401 3.6 30.2 1.0
CB D:PRO111 3.6 29.1 1.0
CG D:PRO111 3.6 27.3 1.0
OH D:TYR87 4.1 26.3 1.0
C5 D:FBY401 4.1 29.6 1.0
SD D:MET131 4.3 38.4 1.0
CG1 D:VAL196 4.3 28.8 1.0
CB D:VAL196 4.3 28.1 1.0
CE2 D:PHE134 4.4 34.7 1.0
F1 D:FBY401 4.7 30.0 1.0
N1 D:FBY401 4.8 31.9 1.0
O D:ASP132 4.8 40.0 1.0
CA D:MET131 4.8 41.9 1.0
CD D:LYS71 4.8 42.3 1.0
CA D:VAL196 4.9 26.5 1.0
NZ D:LYS71 4.9 38.5 1.0
CZ D:TYR87 5.0 27.3 1.0

Reference:

C.V.Dos Reis, G.P.De Souza, R.M.Counago, 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 N-Methyl-N-Propyl-Dihydropteridine Inhibitor To Be Published.
Page generated: Thu Aug 1 18:40:25 2024

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