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

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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

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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: Sun Dec 13 12:45:58 2020

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