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Fluorine in PDB 6cmm: Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropynyl-Dihydropteridine Inhibitor

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

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

Protein crystallography data

The structure of Crystal Structure of the Human Vaccinia-Related Kinase Bound to A N,N- Dipropynyl-Dihydropteridine Inhibitor, PDB code: 6cmm 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) 29.79 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.058, 95.753, 192.833, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 22.2

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 4 in 6cmm

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

b:39.4
occ:1.00
 F1 B:F7D401 0.0 39.4 1.0
C18 B:F7D401 1.4 41.2 1.0
C19 B:F7D401 2.3 41.8 1.0
C17 B:F7D401 2.4 39.8 1.0
O2 B:F7D401 2.8 35.0 1.0
O B:HOH502 3.3 41.8 1.0
CE B:MET131 3.4 35.4 1.0
CB B:MET131 3.5 39.6 1.0
CB B:PRO111 3.6 34.6 1.0
C16 B:F7D401 3.6 42.0 1.0
C14 B:F7D401 3.6 41.9 1.0
CG B:MET131 3.6 38.9 1.0
CG B:PRO111 3.7 33.9 1.0
OH B:TYR87 4.1 32.3 1.0
C15 B:F7D401 4.1 42.1 1.0
CE2 B:PHE134 4.3 36.9 1.0
SD B:MET131 4.4 37.3 1.0
CG1 B:VAL196 4.4 34.1 1.0
CB B:VAL196 4.5 33.8 1.0
O B:ASP132 4.7 41.7 1.0
F2 B:F7D401 4.7 40.9 1.0
N5 B:F7D401 4.8 41.5 1.0
CA B:MET131 4.8 41.3 1.0
NZ B:LYS71 4.9 40.7 1.0
CZ B:TYR87 4.9 32.9 1.0

Fluorine binding site 2 out of 4 in 6cmm

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

b:40.9
occ:1.00
 F2 B:F7D401 0.0 40.9 1.0
C16 B:F7D401 1.4 42.0 1.0
C15 B:F7D401 2.4 42.1 1.0
C17 B:F7D401 2.4 39.8 1.0
O2 B:F7D401 2.7 35.0 1.0
NZ B:LYS71 3.1 40.7 1.0
CE B:LYS71 3.4 41.9 1.0
C18 B:F7D401 3.6 41.2 1.0
C14 B:F7D401 3.6 41.9 1.0
CD1 B:ILE51 3.7 51.9 1.0
CG2 B:VAL196 3.9 34.4 1.0
CB B:VAL196 4.1 33.8 1.0
C19 B:F7D401 4.1 41.8 1.0
N B:ASP197 4.3 33.2 1.0
CD B:LYS71 4.5 41.9 1.0
CA B:ASP197 4.7 34.2 1.0
CB B:ASP197 4.7 35.0 1.0
F1 B:F7D401 4.7 39.4 1.0
N5 B:F7D401 4.8 41.5 1.0
N3 B:F7D401 4.8 42.4 1.0
C10 B:F7D401 5.0 50.6 1.0
CG1 B:VAL196 5.0 34.1 1.0

Fluorine binding site 3 out of 4 in 6cmm

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

b:37.8
occ:1.00
 F1 D:F7D401 0.0 37.8 1.0
C18 D:F7D401 1.4 35.6 1.0
C19 D:F7D401 2.3 36.4 1.0
C17 D:F7D401 2.4 33.6 1.0
O2 D:F7D401 2.8 33.7 1.0
NZ D:LYS71 3.3 44.5 1.0
C12 D:F7D401 3.5 50.4 1.0
C16 D:F7D401 3.6 33.4 1.0
C14 D:F7D401 3.6 36.6 1.0
CE D:LYS71 3.7 43.8 1.0
CD1 D:ILE51 3.7 54.5 1.0
CG2 D:VAL196 4.0 31.6 1.0
C11 D:F7D401 4.0 47.8 1.0
C15 D:F7D401 4.1 34.0 1.0
CD D:LYS71 4.2 42.2 1.0
CB D:VAL196 4.2 31.2 1.0
N D:ASP197 4.3 30.6 1.0
CB D:ASP197 4.6 33.1 1.0
CA D:ASP197 4.6 31.5 1.0
F2 D:F7D401 4.7 32.2 1.0
N5 D:F7D401 4.8 38.9 1.0
N3 D:F7D401 4.8 40.0 1.0
CG D:LYS71 4.9 42.4 1.0
C10 D:F7D401 4.9 44.8 1.0

Fluorine binding site 4 out of 4 in 6cmm

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

b:32.2
occ:1.00
 F2 D:F7D401 0.0 32.2 1.0
C16 D:F7D401 1.4 33.4 1.0
C17 D:F7D401 2.4 33.6 1.0
C15 D:F7D401 2.4 34.0 1.0
O2 D:F7D401 2.7 33.7 1.0
O D:HOH503 3.1 32.7 1.0
CB D:MET131 3.4 35.5 1.0
CE D:MET131 3.5 32.0 1.0
CG D:MET131 3.5 34.7 1.0
C18 D:F7D401 3.6 35.6 1.0
C14 D:F7D401 3.6 36.6 1.0
CB D:PRO111 3.7 30.0 1.0
CG D:PRO111 3.9 28.9 1.0
OH D:TYR87 4.0 29.2 1.0
C19 D:F7D401 4.1 36.4 1.0
CG1 D:VAL196 4.2 31.6 1.0
SD D:MET131 4.3 33.8 1.0
CB D:VAL196 4.3 31.2 1.0
CE2 D:PHE134 4.4 33.7 1.0
CD D:LYS71 4.7 42.2 1.0
F1 D:F7D401 4.7 37.8 1.0
N5 D:F7D401 4.8 38.9 1.0
O D:ASP132 4.8 37.7 1.0
CA D:MET131 4.8 37.2 1.0
NZ D:LYS71 4.9 44.5 1.0
CZ D:TYR87 4.9 29.4 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,N-Dipropynyl-Dihydropteridine Inhibitor To Be Published.
Page generated: Thu Aug 1 18:35:21 2024

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