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Fluorine in PDB 6dd4: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine Inhibitor

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

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

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine Inhibitor, PDB code: 6dd4 was solved by C.V.Dos Reis, A.S.Santiago, G.P.De Souza, R.M.Counago, 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) 33.96 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.596, 96.168, 191.871, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 22.6

Other elements in 6dd4:

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

Chlorine (Cl) 8 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-Dihydropteridine Inhibitor (pdb code 6dd4). 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,N- Dipropyl-Dihydropteridine Inhibitor, PDB code: 6dd4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6dd4

Go back to Fluorine Binding Sites List in 6dd4
Fluorine binding site 1 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-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,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:49.6
occ:1.00
 F1 B:G6J401 0.0 49.6 1.0
C4 B:G6J401 1.4 48.8 1.0
C3 B:G6J401 2.4 47.1 1.0
C5 B:G6J401 2.4 49.9 1.0
O1 B:G6J401 2.7 44.7 1.0
CE B:LYS71 3.4 48.3 1.0
NZ B:LYS71 3.4 46.2 1.0
C2 B:G6J401 3.6 47.9 1.0
C6 B:G6J401 3.6 51.4 1.0
CB B:VAL196 4.1 42.2 1.0
CG2 B:VAL196 4.1 42.3 1.0
C1 B:G6J401 4.1 50.0 1.0
CD1 B:ILE51 4.2 62.3 1.0
N B:ASP197 4.3 39.7 1.0
CB B:ASP197 4.5 40.9 1.0
CA B:ASP197 4.6 40.4 1.0
F2 B:G6J401 4.7 47.1 1.0
C17 B:G6J401 4.8 56.2 1.0
C16 B:G6J401 4.8 54.8 1.0
CG1 B:VAL196 4.8 42.7 1.0
CD B:LYS71 4.8 49.6 1.0
N1 B:G6J401 4.9 53.0 1.0
N3 B:G6J401 4.9 54.9 1.0

Fluorine binding site 2 out of 4 in 6dd4

Go back to Fluorine Binding Sites List in 6dd4
Fluorine binding site 2 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-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,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:47.1
occ:1.00
 F2 B:G6J401 0.0 47.1 1.0
C2 B:G6J401 1.3 47.9 1.0
C1 B:G6J401 2.3 50.0 1.0
C3 B:G6J401 2.3 47.1 1.0
O1 B:G6J401 2.7 44.7 1.0
O B:HOH501 3.2 43.7 1.0
CE B:MET131 3.4 45.0 1.0
CB B:MET131 3.5 48.2 1.0
C4 B:G6J401 3.6 48.8 1.0
C6 B:G6J401 3.6 51.4 1.0
CG B:MET131 3.6 47.7 1.0
CB B:PRO111 3.7 40.5 1.0
CG B:PRO111 3.7 38.9 1.0
OH B:TYR87 4.1 40.0 1.0
C5 B:G6J401 4.1 49.9 1.0
CG1 B:VAL196 4.2 42.7 1.0
SD B:MET131 4.3 46.6 1.0
CE2 B:PHE134 4.5 44.3 1.0
CB B:VAL196 4.6 42.2 1.0
F1 B:G6J401 4.7 49.6 1.0
N1 B:G6J401 4.7 53.0 1.0
O B:ASP132 4.8 48.7 1.0
NZ B:LYS71 4.8 46.2 1.0
CE B:LYS71 4.8 48.3 1.0
CA B:MET131 4.9 50.0 1.0
N B:ASP132 5.0 49.1 1.0

Fluorine binding site 3 out of 4 in 6dd4

Go back to Fluorine Binding Sites List in 6dd4
Fluorine binding site 3 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-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,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:41.2
occ:1.00
 F1 D:G6J401 0.0 41.2 1.0
C4 D:G6J401 1.3 42.4 1.0
C5 D:G6J401 2.3 44.1 1.0
C3 D:G6J401 2.4 41.6 1.0
O1 D:G6J401 2.8 39.6 1.0
O D:HOH505 3.1 44.4 1.0
CE D:MET131 3.4 46.5 1.0
CB D:MET131 3.6 49.7 1.0
C6 D:G6J401 3.6 45.5 1.0
C2 D:G6J401 3.6 43.0 1.0
CG D:PRO111 3.6 36.8 1.0
CB D:PRO111 3.6 38.5 1.0
CG D:MET131 3.7 49.6 1.0
OH D:TYR87 4.0 37.8 1.0
C1 D:G6J401 4.1 45.1 1.0
CB D:VAL196 4.2 38.9 1.0
CG1 D:VAL196 4.3 39.8 1.0
CE2 D:PHE134 4.3 42.2 1.0
SD D:MET131 4.4 48.3 1.0
F2 D:G6J401 4.7 42.7 1.0
N1 D:G6J401 4.7 48.0 1.0
O D:ASP132 4.8 50.5 1.0
NZ D:LYS71 4.8 45.3 1.0
CA D:VAL196 4.9 37.4 1.0
CA D:MET131 4.9 51.4 1.0
CZ D:TYR87 4.9 39.4 1.0
CD D:PRO111 5.0 35.4 1.0

Fluorine binding site 4 out of 4 in 6dd4

Go back to Fluorine Binding Sites List in 6dd4
Fluorine binding site 4 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropyl-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,N- Dipropyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:42.7
occ:1.00
 F2 D:G6J401 0.0 42.7 1.0
C2 D:G6J401 1.3 43.0 1.0
C1 D:G6J401 2.3 45.1 1.0
C3 D:G6J401 2.4 41.6 1.0
O1 D:G6J401 2.7 39.6 1.0
CE D:LYS71 3.4 47.4 1.0
NZ D:LYS71 3.4 45.3 1.0
C4 D:G6J401 3.6 42.4 1.0
C6 D:G6J401 3.6 45.5 1.0
CG2 D:VAL196 3.9 38.8 1.0
CD1 D:ILE51 4.1 59.8 1.0
C5 D:G6J401 4.1 44.1 1.0
CB D:VAL196 4.2 38.9 1.0
CD D:LYS71 4.5 49.2 1.0
N D:ASP197 4.5 36.8 1.0
C16 D:G6J401 4.5 48.6 1.0
CB D:ASP197 4.5 38.4 1.0
N3 D:G6J401 4.7 48.6 1.0
F1 D:G6J401 4.7 41.2 1.0
CA D:ASP197 4.7 37.4 1.0
N1 D:G6J401 4.8 48.0 1.0

Reference:

C.V.Dos Reis, A.S.Santiago, 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. Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N-Dipropyl-Dihydropteridine Inhibitor To Be Published.
Page generated: Thu Aug 1 18:53:28 2024

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