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Fluorine in PDB 6bp0: Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor

Enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor

All present enzymatic activity of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor, PDB code: 6bp0 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.Elkins, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.81 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.222, 95.118, 193.553, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22.6

Other elements in 6bp0:

The structure of Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone 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 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor (pdb code 6bp0). 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 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor, PDB code: 6bp0:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6bp0

Go back to Fluorine Binding Sites List in 6bp0
Fluorine binding site 1 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone 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 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:47.6
occ:1.00
 F1 B:E1D404 0.0 47.6 1.0
C14 B:E1D404 1.4 41.1 1.0
C15 B:E1D404 2.3 43.0 1.0
C13 B:E1D404 2.4 39.7 1.0
O2 B:E1D404 2.7 38.6 1.0
NZ B:LYS71 3.5 49.9 1.0
C12 B:E1D404 3.6 40.0 1.0
C1 B:E1D404 3.6 42.4 1.0
O B:HOH606 3.7 53.2 1.0
CE B:LYS71 3.7 50.1 1.0
CD1 B:ILE51 3.7 51.4 1.0
CG2 B:VAL196 4.0 35.3 1.0
C11 B:E1D404 4.1 41.4 1.0
CD B:LYS71 4.2 49.7 1.0
CB B:VAL196 4.2 35.4 1.0
N B:ASP197 4.3 35.7 1.0
CB B:ASP197 4.6 36.9 1.0
CA B:ASP197 4.7 34.8 1.0
F2 B:E1D404 4.7 39.4 1.0
N3 B:E1D404 4.8 48.9 1.0
N1 B:E1D404 4.8 45.5 1.0
CG B:LYS71 5.0 48.0 1.0
C9 B:E1D404 5.0 57.9 1.0

Fluorine binding site 2 out of 4 in 6bp0

Go back to Fluorine Binding Sites List in 6bp0
Fluorine binding site 2 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone 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 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:39.4
occ:1.00
 F2 B:E1D404 0.0 39.4 1.0
C12 B:E1D404 1.3 40.0 1.0
C11 B:E1D404 2.3 41.4 1.0
C13 B:E1D404 2.4 39.7 1.0
O2 B:E1D404 2.7 38.6 1.0
O B:HOH513 3.2 46.8 1.0
CB B:MET131 3.5 42.5 1.0
CE B:MET131 3.5 40.9 1.0
CG B:MET131 3.5 41.0 1.0
C14 B:E1D404 3.6 41.1 1.0
C1 B:E1D404 3.6 42.4 1.0
CB B:PRO111 3.6 36.9 1.0
CG B:PRO111 3.8 37.4 1.0
OH B:TYR87 4.0 35.1 1.0
C15 B:E1D404 4.1 43.0 1.0
CE2 B:PHE134 4.2 39.5 1.0
SD B:MET131 4.3 42.0 1.0
CG1 B:VAL196 4.4 36.6 1.0
CB B:VAL196 4.4 35.4 1.0
CD B:LYS71 4.6 49.7 1.0
F1 B:E1D404 4.7 47.6 1.0
N1 B:E1D404 4.7 45.5 1.0
CA B:MET131 4.9 42.8 1.0
O B:ASP132 4.9 42.0 1.0
CZ B:TYR87 4.9 34.8 1.0
CA B:VAL196 5.0 34.2 1.0
NZ B:LYS71 5.0 49.9 1.0

Fluorine binding site 3 out of 4 in 6bp0

Go back to Fluorine Binding Sites List in 6bp0
Fluorine binding site 3 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone 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 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F406

b:32.6
occ:1.00
 F1 D:E1D406 0.0 32.6 1.0
C14 D:E1D406 1.3 31.9 1.0
C15 D:E1D406 2.3 33.3 1.0
C13 D:E1D406 2.3 32.6 1.0
O2 D:E1D406 2.7 33.6 1.0
O D:HOH508 3.2 32.1 1.0
CE D:MET131 3.4 35.8 1.0
CB D:MET131 3.5 33.5 1.0
C12 D:E1D406 3.6 35.6 1.0
C1 D:E1D406 3.6 35.7 1.0
CG D:MET131 3.6 33.5 1.0
CB D:PRO111 3.7 28.5 1.0
CG D:PRO111 3.8 27.4 1.0
OH D:TYR87 3.9 30.1 1.0
C11 D:E1D406 4.1 34.3 1.0
CG1 D:VAL196 4.2 29.5 1.0
CB D:VAL196 4.3 29.4 1.0
CE2 D:PHE134 4.3 32.0 1.0
SD D:MET131 4.3 34.4 1.0
F2 D:E1D406 4.7 37.8 1.0
CD D:LYS71 4.7 38.7 1.0
O D:ASP132 4.7 34.3 1.0
N1 D:E1D406 4.7 35.6 1.0
CA D:MET131 4.8 35.7 1.0
CZ D:TYR87 4.8 30.1 1.0
CA D:VAL196 4.9 27.8 1.0
CD2 D:PHE134 4.9 33.9 1.0
N D:ASP132 5.0 36.8 1.0

Fluorine binding site 4 out of 4 in 6bp0

Go back to Fluorine Binding Sites List in 6bp0
Fluorine binding site 4 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)- 2-Phenylaminopteridinone 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 1 Bound to (R)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F406

b:37.8
occ:1.00
 F2 D:E1D406 0.0 37.8 1.0
C12 D:E1D406 1.4 35.6 1.0
C13 D:E1D406 2.3 32.6 1.0
C11 D:E1D406 2.4 34.3 1.0
O2 D:E1D406 2.7 33.6 1.0
NZ D:LYS71 3.2 37.7 1.0
CE D:LYS71 3.5 37.6 1.0
C14 D:E1D406 3.6 31.9 1.0
C1 D:E1D406 3.6 35.7 1.0
CG2 D:VAL196 3.9 29.3 1.0
CD1 D:ILE51 4.0 45.8 1.0
CD D:LYS71 4.0 38.7 1.0
CB D:VAL196 4.1 29.4 1.0
C15 D:E1D406 4.1 33.3 1.0
N D:ASP197 4.2 29.4 1.0
CB D:ASP197 4.5 33.1 1.0
CA D:ASP197 4.6 30.2 1.0
F1 D:E1D406 4.7 32.6 1.0
N1 D:E1D406 4.8 35.6 1.0
N3 D:E1D406 4.9 36.8 1.0
CG D:LYS71 4.9 39.8 1.0
CG1 D:VAL196 5.0 29.5 1.0

Reference:

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.Elkins, Structural Genomics Consortium (Sgc). Crystal Structure of the Human Vaccinia-Related Kinase 1 Bound to (R)-2-Phenylaminopteridinone Inhibitor To Be Published.
Page generated: Thu Aug 1 18:12:58 2024

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