Atomistry » Fluorine » PDB 6bkz-6c0t » 6bru
Atomistry »
  Fluorine »
    PDB 6bkz-6c0t »
      6bru »

Fluorine in PDB 6bru: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A (S)- 2-Phenylaminopteridinone Inhibitor

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

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

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A (S)- 2-Phenylaminopteridinone Inhibitor, PDB code: 6bru was solved by R.M.Counago, C.V.Dos Reis, G.P.De Souza, B.Aquino, 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) 19.91 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.755, 97.138, 193.651, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 21.4

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 4 in 6bru

Go back to Fluorine Binding Sites List in 6bru
Fluorine binding site 1 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A (S)- 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 Bound to A (S)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:46.5
occ:1.00
F1 B:E5M401 0.0 46.5 1.0
C14 B:E5M401 1.4 38.0 1.0
C13 B:E5M401 2.3 37.2 1.0
C15 B:E5M401 2.4 38.5 1.0
O2 B:E5M401 2.7 34.5 1.0
NZ B:LYS71 3.2 49.5 1.0
C12 B:E5M401 3.6 34.3 1.0
CE B:LYS71 3.6 48.2 1.0
C1 B:E5M401 3.6 33.3 1.0
O B:HOH646 3.9 44.7 1.0
CD1 B:ILE51 3.9 50.8 1.0
C11 B:E5M401 4.1 35.2 1.0
CD B:LYS71 4.2 46.6 1.0
CG2 B:VAL196 4.4 28.2 1.0
CB B:VAL196 4.5 27.8 1.0
C9 B:E5M401 4.7 42.2 1.0
F2 B:E5M401 4.7 34.5 1.0
N3 B:E5M401 4.7 34.4 1.0
CG B:LYS71 4.8 43.9 1.0
N1 B:E5M401 4.8 34.8 1.0

Fluorine binding site 2 out of 4 in 6bru

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

b:34.5
occ:1.00
F2 B:E5M401 0.0 34.5 1.0
C12 B:E5M401 1.3 34.3 1.0
C11 B:E5M401 2.4 35.2 1.0
C13 B:E5M401 2.4 37.2 1.0
O2 B:E5M401 2.8 34.5 1.0
O B:HOH506 3.3 37.6 1.0
CE B:MET131 3.3 29.4 1.0
CB B:PRO111 3.5 26.0 1.0
CB B:MET131 3.5 30.8 1.0
C14 B:E5M401 3.6 38.0 1.0
CG B:MET131 3.6 29.5 1.0
C1 B:E5M401 3.6 33.3 1.0
CG B:PRO111 3.6 25.6 1.0
OH B:TYR87 3.8 22.8 1.0
C15 B:E5M401 4.1 38.5 1.0
CE2 B:PHE134 4.2 29.9 1.0
SD B:MET131 4.3 30.8 1.0
CG1 B:VAL196 4.4 29.5 1.0
CB B:VAL196 4.5 27.8 1.0
F1 B:E5M401 4.7 46.5 1.0
CZ B:TYR87 4.7 22.8 1.0
N1 B:E5M401 4.8 34.8 1.0
O B:ASP132 4.8 29.8 1.0
CA B:MET131 4.9 30.6 1.0
CD B:PRO111 5.0 25.2 1.0
CA B:PRO111 5.0 26.7 1.0

Fluorine binding site 3 out of 4 in 6bru

Go back to Fluorine Binding Sites List in 6bru
Fluorine binding site 3 out of 4 in the Crystal Structure of the Human Vaccinia-Related Kinase Bound to A (S)- 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 Bound to A (S)- 2-Phenylaminopteridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:38.1
occ:1.00
F1 D:E5M401 0.0 38.1 1.0
C14 D:E5M401 1.4 32.9 1.0
C13 D:E5M401 2.4 27.6 1.0
C15 D:E5M401 2.4 30.5 1.0
O2 D:E5M401 2.7 28.1 1.0
NZ D:LYS71 3.3 39.2 1.0
C12 D:E5M401 3.6 26.5 1.0
C1 D:E5M401 3.6 29.8 1.0
CE D:LYS71 3.7 40.8 1.0
CD D:LYS71 4.0 39.8 1.0
CG2 D:VAL196 4.0 24.6 1.0
CD1 D:ILE51 4.0 42.6 1.0
C11 D:E5M401 4.1 28.1 1.0
CB D:VAL196 4.3 24.7 1.0
O D:HOH629 4.4 44.2 1.0
C9 D:E5M401 4.6 37.2 1.0
F2 D:E5M401 4.7 27.6 1.0
CG D:LYS71 4.7 38.7 1.0
N3 D:E5M401 4.7 32.1 1.0
N D:ASP197 4.7 21.7 1.0
N1 D:E5M401 4.8 34.7 1.0

Fluorine binding site 4 out of 4 in 6bru

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

b:27.6
occ:1.00
F2 D:E5M401 0.0 27.6 1.0
C12 D:E5M401 1.3 26.5 1.0
C11 D:E5M401 2.3 28.1 1.0
C13 D:E5M401 2.3 27.6 1.0
O2 D:E5M401 2.7 28.1 1.0
O D:HOH506 3.2 27.0 1.0
CE D:MET131 3.3 24.9 1.0
CB D:MET131 3.5 27.6 1.0
CB D:PRO111 3.6 20.6 1.0
C14 D:E5M401 3.6 32.9 1.0
C1 D:E5M401 3.6 29.8 1.0
CG D:MET131 3.6 28.4 1.0
CG D:PRO111 3.7 21.1 1.0
OH D:TYR87 3.9 24.9 1.0
C15 D:E5M401 4.1 30.5 1.0
CE2 D:PHE134 4.2 26.3 1.0
SD D:MET131 4.3 26.6 1.0
CG1 D:VAL196 4.3 27.2 1.0
CB D:VAL196 4.4 24.7 1.0
F1 D:E5M401 4.7 38.1 1.0
N1 D:E5M401 4.7 34.7 1.0
O D:ASP132 4.7 27.7 1.0
CZ D:TYR87 4.8 24.4 1.0
CA D:MET131 4.9 29.6 1.0
NZ D:LYS71 4.9 39.2 1.0
CD2 D:PHE134 5.0 27.6 1.0
CD D:LYS71 5.0 39.8 1.0
N D:ASP132 5.0 27.2 1.0

Reference:

R.M.Counago, C.V.Dos Reis, G.P.De Souza, B.Aquino, 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 (S)-2-Phenylaminopteridinone Inhibitor To Be Published.
Page generated: Tue Jul 15 10:13:31 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy