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Fluorine in PDB 6cqh: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Propynyl-N-Ethyl-Dihydropteridine Inhibitor

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

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

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Propynyl-N-Ethyl-Dihydropteridine Inhibitor, PDB code: 6cqh was solved by C.V.Dos Reis, 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, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.67 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.492, 96.560, 193.395, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 23.9

Other elements in 6cqh:

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

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 6cqh

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

b:40.4
occ:1.00
 F1 A:F8Y401 0.0 40.4 1.0
C4 A:F8Y401 1.4 40.0 1.0
C5 A:F8Y401 2.3 39.4 1.0
C3 A:F8Y401 2.4 40.8 1.0
O1 A:F8Y401 2.8 41.6 1.0
OH A:TYR87 3.3 24.5 1.0
CE A:MET131 3.4 27.2 1.0
CB A:PRO111 3.5 22.1 1.0
C2 A:F8Y401 3.6 40.9 1.0
C6 A:F8Y401 3.6 38.6 1.0
CG A:PRO111 3.7 21.5 1.0
CB A:MET131 3.9 26.8 1.0
CG A:MET131 3.9 26.9 1.0
CZ A:TYR87 4.1 24.3 1.0
C1 A:F8Y401 4.1 39.9 1.0
CE2 A:PHE134 4.2 24.6 1.0
CG1 A:VAL196 4.2 23.3 1.0
CB A:VAL196 4.4 22.7 1.0
SD A:MET131 4.5 27.8 1.0
CE2 A:TYR87 4.6 24.1 1.0
F2 A:F8Y401 4.7 42.5 1.0
O A:ASP132 4.8 26.1 1.0
N1 A:F8Y401 4.8 38.0 1.0
CE1 A:TYR87 4.8 24.6 1.0
CD2 A:PHE134 4.9 25.2 1.0
CA A:PRO111 5.0 22.7 1.0

Fluorine binding site 2 out of 6 in 6cqh

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

b:42.5
occ:1.00
 F2 A:F8Y401 0.0 42.5 1.0
C2 A:F8Y401 1.4 40.9 1.0
C1 A:F8Y401 2.4 39.9 1.0
C3 A:F8Y401 2.4 40.8 1.0
O1 A:F8Y401 2.7 41.6 1.0
NZ A:LYS71 2.9 36.2 1.0
CE A:LYS71 3.5 33.2 1.0
CD1 A:ILE51 3.6 35.2 1.0
C4 A:F8Y401 3.6 40.0 1.0
CD A:LYS71 3.6 30.8 1.0
C6 A:F8Y401 3.6 38.6 1.0
C5 A:F8Y401 4.1 39.4 1.0
C15 A:F8Y401 4.4 44.1 1.0
CG A:LYS71 4.5 28.3 1.0
F1 A:F8Y401 4.7 40.4 1.0
N1 A:F8Y401 4.8 38.0 1.0
N2 A:F8Y401 4.8 40.2 1.0
CG1 A:ILE51 4.8 33.1 1.0
C14 A:F8Y401 4.9 44.4 1.0
CG2 A:VAL196 4.9 23.0 1.0

Fluorine binding site 3 out of 6 in 6cqh

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

b:37.4
occ:1.00
 F1 B:F8Y401 0.0 37.4 1.0
C4 B:F8Y401 1.4 34.2 1.0
C5 B:F8Y401 2.3 33.7 1.0
C3 B:F8Y401 2.4 32.8 1.0
O1 B:F8Y401 2.7 31.2 1.0
NZ B:LYS71 3.1 34.4 1.0
O B:HOH551 3.6 39.7 1.0
C2 B:F8Y401 3.6 33.1 1.0
C6 B:F8Y401 3.6 32.7 1.0
CE B:LYS71 3.7 35.5 1.0
CD1 B:ILE51 3.7 51.9 1.0
O B:HOH635 3.8 31.4 1.0
C1 B:F8Y401 4.1 32.4 1.0
CG2 B:VAL196 4.2 28.5 1.0
CD B:LYS71 4.3 34.8 1.0
CB B:VAL196 4.3 28.2 1.0
N B:ASP197 4.7 27.4 1.0
F2 B:F8Y401 4.7 32.5 1.0
N1 B:F8Y401 4.8 32.6 1.0
N2 B:F8Y401 4.9 32.4 1.0
CB B:ASP197 4.9 28.2 1.0
CG1 B:ILE51 4.9 53.2 1.0
CA B:ASP197 4.9 27.8 1.0

Fluorine binding site 4 out of 6 in 6cqh

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

b:32.5
occ:1.00
 F2 B:F8Y401 0.0 32.5 1.0
C2 B:F8Y401 1.4 33.1 1.0
C3 B:F8Y401 2.4 32.8 1.0
C1 B:F8Y401 2.4 32.4 1.0
O1 B:F8Y401 2.7 31.2 1.0
O B:HOH502 3.1 29.3 1.0
CB B:MET131 3.5 30.4 1.0
CE B:MET131 3.5 28.4 1.0
CB B:PRO111 3.6 25.4 1.0
C4 B:F8Y401 3.6 34.2 1.0
C6 B:F8Y401 3.6 32.7 1.0
CG B:MET131 3.7 30.5 1.0
CG B:PRO111 3.7 24.9 1.0
OH B:TYR87 4.1 26.4 1.0
C5 B:F8Y401 4.1 33.7 1.0
CE2 B:PHE134 4.2 28.4 1.0
CG1 B:VAL196 4.2 28.8 1.0
SD B:MET131 4.4 29.9 1.0
CB B:VAL196 4.5 28.2 1.0
F1 B:F8Y401 4.7 37.4 1.0
O B:ASP132 4.7 30.9 1.0
N1 B:F8Y401 4.8 32.6 1.0
CD B:LYS71 4.9 34.8 1.0
CA B:MET131 4.9 31.2 1.0
NZ B:LYS71 4.9 34.4 1.0
CD2 B:PHE134 5.0 29.3 1.0
CZ B:TYR87 5.0 26.8 1.0

Fluorine binding site 5 out of 6 in 6cqh

Go back to Fluorine Binding Sites List in 6cqh
Fluorine binding site 5 out of 6 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N- Propynyl-N-Ethyl-Dihydropteridine 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 N- Propynyl-N-Ethyl-Dihydropteridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:27.6
occ:1.00
 F1 D:F8Y401 0.0 27.6 1.0
C4 D:F8Y401 1.3 28.3 1.0
C5 D:F8Y401 2.3 28.5 1.0
C3 D:F8Y401 2.4 29.3 1.0
O1 D:F8Y401 2.7 29.1 1.0
O D:HOH503 3.3 23.0 1.0
CB D:MET131 3.4 26.3 1.0
CG D:MET131 3.5 26.1 1.0
CE D:MET131 3.5 23.7 1.0
C2 D:F8Y401 3.6 30.3 1.0
C6 D:F8Y401 3.6 29.6 1.0
CB D:PRO111 3.8 22.1 1.0
CG D:PRO111 3.8 21.8 1.0
OH D:TYR87 4.0 21.4 1.0
C1 D:F8Y401 4.1 29.7 1.0
CG1 D:VAL196 4.2 23.7 1.0
CE2 D:PHE134 4.2 25.6 1.0
SD D:MET131 4.3 25.0 1.0
CB D:VAL196 4.4 23.2 1.0
F2 D:F8Y401 4.7 31.6 1.0
N1 D:F8Y401 4.7 30.4 1.0
O D:ASP132 4.8 27.9 1.0
CA D:MET131 4.9 26.9 1.0
CD2 D:PHE134 4.9 27.0 1.0
CD D:LYS71 4.9 30.8 1.0
CZ D:TYR87 4.9 21.3 1.0
NZ D:LYS71 5.0 30.0 1.0

Fluorine binding site 6 out of 6 in 6cqh

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

b:31.6
occ:1.00
 F2 D:F8Y401 0.0 31.6 1.0
C2 D:F8Y401 1.4 30.3 1.0
C1 D:F8Y401 2.4 29.7 1.0
C3 D:F8Y401 2.4 29.3 1.0
O1 D:F8Y401 2.7 29.1 1.0
CE D:LYS71 3.4 31.3 1.0
NZ D:LYS71 3.4 30.0 1.0
CD1 D:ILE51 3.5 41.0 1.0
C4 D:F8Y401 3.6 28.3 1.0
C6 D:F8Y401 3.6 29.6 1.0
C5 D:F8Y401 4.1 28.5 1.0
CD D:LYS71 4.2 30.8 1.0
CG2 D:VAL196 4.2 23.2 1.0
O D:HOH626 4.2 46.5 1.0
CB D:VAL196 4.4 23.2 1.0
N D:ASP197 4.6 22.8 1.0
F1 D:F8Y401 4.7 27.6 1.0
N1 D:F8Y401 4.8 30.4 1.0
CG D:LYS71 4.8 32.5 1.0
CB D:ASP197 4.8 23.7 1.0
N2 D:F8Y401 4.9 31.5 1.0
CA D:ASP197 5.0 23.2 1.0
CG1 D:ILE51 5.0 42.9 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-Propynyl-N-Ethyl-Dihydropteridine Inhibitor To Be Published.
Page generated: Thu Aug 1 18:37:04 2024

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