Atomistry » Fluorine » PDB 6bkw-6bz2 » 6bru
Atomistry »
  Fluorine »
    PDB 6bkw-6bz2 »
      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: Thu Aug 1 18:18:51 2024

Last articles

Cl in 2VX8
Cl in 2VX9
Cl in 2VX1
Cl in 2VX0
Cl in 2VWZ
Cl in 2VWY
Cl in 2VWX
Cl in 2VWO
Cl in 2VWW
Cl in 2VWV
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy