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Fluorine in PDB 7go5: Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935:
3.4.22.28;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935, PDB code: 7go5 was solved by R.M.Lithgo, M.Fairhead, L.Koekemoer, J.C.Aschenbrenner, B.H.Balcomb, A.S.Godoy, P.G.Marples, X.Ni, C.W.E.Tomlinson, W.Thompson, C.Wild, D.Fearon, M.A.Walsh, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 73.67 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.172, 62.57, 147.345, 90, 90, 90
R / Rfree (%) 19.2 / 21.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935 (pdb code 7go5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935, PDB code: 7go5:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7go5

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Fluorine binding site 1 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:33.2
occ:0.42
 F A:TZ9201 0.0 33.2 0.4
C A:TZ9201 1.3 21.6 0.4
C1 A:TZ9201 2.3 24.8 0.4
C8 A:TZ9201 2.3 24.1 0.4
O B:TYR113 2.5 19.3 1.0
O A:ASN111 2.5 22.0 0.4
CB B:TYR113 2.5 17.5 1.0
CA A:MET112 2.7 18.3 1.0
C B:TYR113 3.0 20.6 1.0
C A:ASN111 3.1 19.8 0.4
CA B:TYR113 3.1 17.9 1.0
N A:MET112 3.2 17.5 1.0
CB A:MET112 3.4 20.3 1.0
C2 A:TZ9201 3.5 20.8 0.4
N B:TYR113 3.5 17.4 1.0
CG B:TYR113 3.6 16.9 1.0
C7 A:TZ9201 3.6 27.4 0.4
O A:PRO110 3.7 22.0 0.4
CD1 B:TYR113 3.9 18.2 1.0
C A:MET112 3.9 17.1 1.0
CG A:MET112 4.0 19.1 1.0
N A:TYR113 4.0 17.0 1.0
C3 A:TZ9201 4.0 24.0 0.4
N B:ILE114 4.1 18.6 1.0
CA A:ASN111 4.3 21.6 0.4
CE1 B:PHE4 4.5 16.8 0.4
CB A:ASN111 4.5 24.2 0.4
F1 A:TZ9201 4.5 20.2 0.4
C A:PRO110 4.6 22.1 0.4
CD2 B:TYR113 4.8 17.3 1.0
C6 A:TZ9201 4.8 25.0 0.4
C B:MET112 4.8 20.9 1.0
CA B:ILE114 4.9 19.0 1.0
N A:ASN111 4.9 21.3 0.4
CD B:PRO115 4.9 23.4 1.0

Fluorine binding site 2 out of 6 in 7go5

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Fluorine binding site 2 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:20.2
occ:0.42
 F1 A:TZ9201 0.0 20.2 0.4
C2 A:TZ9201 1.3 20.8 0.4
C3 A:TZ9201 2.3 24.0 0.4
C1 A:TZ9201 2.3 24.8 0.4
O A:TZ9201 2.6 24.8 0.4
O A:PRO110 2.7 22.0 0.4
N A:PRO110 2.8 22.6 0.4
CD A:PRO110 2.8 23.6 0.4
C A:PHE109 3.0 24.3 0.4
CA A:PHE109 3.1 25.7 0.4
CZ B:PHE4 3.4 23.1 0.4
CE2 B:PHE4 3.5 30.2 0.4
C A:TZ9201 3.5 21.6 0.4
CG A:PRO110 3.5 22.3 0.4
C A:PRO110 3.5 22.1 0.4
C7 A:TZ9201 3.5 27.4 0.4
CA A:PRO110 3.6 22.4 0.4
O A:PHE109 3.8 23.9 0.4
CE1 B:PHE4 3.9 16.8 0.4
CD2 B:PHE4 3.9 15.9 0.4
O A:LYS108 3.9 29.5 0.4
CB A:PHE109 4.0 25.4 0.4
C4 A:TZ9201 4.0 28.4 0.4
C8 A:TZ9201 4.0 24.1 0.4
N A:PHE109 4.1 26.5 0.4
CD1 B:PHE4 4.2 20.6 0.4
CG B:PHE4 4.3 16.7 0.4
CB A:PRO110 4.3 23.0 0.4
C A:LYS108 4.4 30.1 0.4
CE A:MET112 4.5 27.0 1.0
F A:TZ9201 4.5 33.2 0.4
CB A:MET112 4.6 20.3 1.0
C6 A:TZ9201 4.6 25.0 0.4
CD1 A:PHE109 4.7 25.3 0.4
CG A:PHE109 4.7 25.1 0.4
N A:ASN111 4.8 21.3 0.4
C5 A:TZ9201 4.8 26.7 0.4

Fluorine binding site 3 out of 6 in 7go5

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Fluorine binding site 3 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:35.0
occ:0.42
 F A:TZ9202 0.0 35.0 0.4
C A:TZ9202 1.4 31.5 0.4
C1 A:TZ9202 2.3 33.6 0.4
C8 A:TZ9202 2.3 32.5 0.4
O B:HOH571 2.4 29.4 1.0
O B:HOH569 2.6 32.9 1.0
CB B:CYS147 2.9 27.9 0.4
SG B:CYS147 3.1 37.3 0.4
CG2 B:THR106 3.5 19.0 1.0
C2 A:TZ9202 3.5 32.1 0.4
C7 A:TZ9202 3.6 30.5 0.4
OG1 B:THR106 3.9 19.1 1.0
C3 A:TZ9202 4.1 32.0 0.4
CB B:THR106 4.2 19.7 1.0
CD2 B:PHE109 4.2 28.5 1.0
O B:GLU24 4.4 20.8 1.0
CA B:CYS147 4.4 26.5 0.4
CE2 B:PHE109 4.6 34.0 1.0
F1 A:TZ9202 4.6 32.3 0.4
C6 A:TZ9202 4.8 30.5 0.4
O B:GLY145 4.9 31.9 0.4
O B:HOH523 5.0 32.1 1.0

Fluorine binding site 4 out of 6 in 7go5

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Fluorine binding site 4 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:32.3
occ:0.42
 F1 A:TZ9202 0.0 32.3 0.4
C2 A:TZ9202 1.3 32.1 0.4
CA A:MET0 1.8 45.9 0.4
C1 A:TZ9202 2.3 33.6 0.4
C3 A:TZ9202 2.3 32.0 0.4
CG A:MET0 2.5 47.1 0.4
CB A:MET0 2.5 47.6 0.4
N A:MET0 2.6 45.6 0.4
O A:TZ9202 2.7 30.7 0.4
C A:MET0 3.0 46.4 0.4
C A:TZ9202 3.5 31.5 0.4
N A:GLY1 3.6 42.9 0.4
C7 A:TZ9202 3.6 30.5 0.4
N B:GLY145 3.6 32.7 0.4
O A:MET0 3.8 48.7 0.4
SD A:MET0 3.8 51.2 0.4
O B:GLY145 4.0 31.9 0.4
CA B:GLY145 4.0 33.2 0.4
C4 A:TZ9202 4.0 30.0 0.4
C8 A:TZ9202 4.0 32.5 0.4
CE2 B:PHE109 4.1 34.0 1.0
CB B:ALA144 4.4 34.7 0.4
C B:ALA144 4.4 33.0 0.4
CD2 B:PHE109 4.4 28.5 1.0
C B:GLY145 4.5 32.0 0.4
SG B:CYS147 4.6 37.3 0.4
F A:TZ9202 4.6 35.0 0.4
C6 A:TZ9202 4.7 30.5 0.4
CZ B:PHE109 4.7 31.4 1.0
CE A:MET0 4.7 51.3 0.4
CA B:ALA144 4.8 33.0 0.4
C5 A:TZ9202 4.9 30.9 0.4
CA A:GLY1 5.0 38.9 0.4

Fluorine binding site 5 out of 6 in 7go5

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Fluorine binding site 5 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:33.4
occ:0.37
 F B:TZ9401 0.0 33.4 0.4
C B:TZ9401 1.4 29.6 0.4
C1 B:TZ9401 2.3 30.3 0.4
C8 B:TZ9401 2.3 28.4 0.4
CG2 B:VAL34 3.4 20.8 1.0
CB B:LYS76 3.6 24.4 0.4
C2 B:TZ9401 3.6 29.6 0.4
C7 B:TZ9401 3.6 28.5 0.4
CG1 B:VAL34 3.6 17.2 1.0
N B:LYS76 3.8 21.5 0.4
O B:VAL75 3.8 21.8 0.4
C B:VAL75 3.9 21.3 0.4
CA B:LYS76 3.9 23.0 0.4
CB B:VAL34 4.0 17.6 1.0
C3 B:TZ9401 4.1 29.7 0.4
CG2 B:ILE74 4.1 20.3 0.4
CE B:LYS76 4.3 29.2 0.4
CG B:LYS76 4.4 25.4 0.4
CA B:VAL34 4.5 16.5 1.0
F1 B:TZ9401 4.7 33.3 0.4
CA B:VAL75 4.8 19.5 0.4
N B:VAL75 4.8 18.4 0.4
C6 B:TZ9401 4.8 28.5 0.4
NZ B:LYS76 4.9 31.0 0.4

Fluorine binding site 6 out of 6 in 7go5

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Fluorine binding site 6 out of 6 in the Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Pandda Analysis Group Deposition -- Crystal Structure of Enterovirus D68 3C Protease in Complex with Z1198275935 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:33.3
occ:0.37
 F1 B:TZ9401 0.0 33.3 0.4
C2 B:TZ9401 1.4 29.6 0.4
SG B:CYS60 2.0 27.1 0.2
C1 B:TZ9401 2.4 30.3 0.4
C3 B:TZ9401 2.4 29.7 0.4
O B:TZ9401 2.7 30.3 0.4
CB B:CYS60 3.1 23.7 0.2
CB B:CYS60 3.2 26.4 0.2
C B:ALA59 3.3 22.2 0.4
OD2 B:ASP58 3.3 28.8 0.4
N B:CYS60 3.4 21.8 0.2
N B:CYS60 3.4 22.4 0.2
O B:ALA59 3.5 24.8 0.4
C B:TZ9401 3.6 29.6 0.4
C7 B:TZ9401 3.6 28.5 0.4
N B:ALA59 3.7 22.7 0.4
CA B:ALA59 3.8 22.2 0.4
CA B:CYS60 3.8 21.8 0.2
CA B:CYS60 3.8 23.1 0.2
CG B:ASP58 3.8 28.2 0.4
C B:ASP58 4.0 23.8 0.4
C8 B:TZ9401 4.1 28.4 0.4
C4 B:TZ9401 4.1 29.3 0.4
CB B:ASP58 4.1 26.1 0.4
O B:ILE74 4.2 19.9 0.4
O B:ASP58 4.4 25.6 0.4
CA B:ASP58 4.6 24.2 0.4
O B:HOH554 4.6 23.2 1.0
O B:HOH625 4.7 52.9 1.0
SG B:CYS60 4.7 32.7 0.2
F B:TZ9401 4.7 33.4 0.4
OD1 B:ASP58 4.7 30.3 0.4
C6 B:TZ9401 4.8 28.5 0.4
C5 B:TZ9401 5.0 28.6 0.4

Reference:

R.M.Lithgo, M.Fairhead, L.Koekemoer, J.C.Aschenbrenner, B.H.Balcomb, A.S.Godoy, P.G.Marples, X.Ni, C.W.E.Tomlinson, W.Thompson, C.Wild, D.Fearon, M.A.Walsh, F.Von Delft. Pandda Analysis Group Deposition To Be Published.
Page generated: Fri Aug 2 07:42:13 2024

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