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Fluorine in PDB 7htn: Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006:
3.1.2.14;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006, PDB code: 7htn was solved by E.Kot, X.Ni, C.W.E.Tomlinson, D.Fearon, J.C.Aschenbrenner, M.Fairhead, L.Koekemoer, M.L.Marx, N.D.Wright, N.P.Mulholland, M.G.Montgomery, F.Vondelft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.28 / 2.00
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 99.046, 99.102, 128.366, 90, 90, 90
R / Rfree (%) 28.5 / 33.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006 (pdb code 7htn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006, PDB code: 7htn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7htn

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Fluorine binding site 1 out of 8 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006


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 Fata in Complex with Z54226006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:54.2
occ:0.78
 F A:NX7401 0.0 54.2 0.8
C A:NX7401 1.4 54.0 0.8
C1 A:NX7401 2.3 53.8 0.8
C5 A:NX7401 2.4 54.0 0.8
O A:HOH501 2.9 35.6 0.8
C6 A:NX7401 2.9 54.1 0.8
O A:ARG299 3.0 52.4 1.0
C A:ARG299 3.0 52.0 1.0
N A:ARG299 3.1 51.6 1.0
N A:NX7401 3.4 53.8 0.8
CA A:ARG299 3.4 52.4 1.0
CB A:TYR297 3.5 50.2 1.0
N A:GLU300 3.5 51.4 0.8
N A:ARG298 3.6 50.9 1.0
C A:TYR297 3.6 50.5 1.0
O A:NX7401 3.6 54.5 0.8
C2 A:NX7401 3.6 53.7 0.8
C4 A:NX7401 3.6 54.2 0.8
C7 A:NX7401 3.6 53.7 0.8
C A:ARG298 3.6 51.6 1.0
CA A:TYR297 3.9 50.2 1.0
CA A:GLU300 4.0 51.6 0.8
O A:TYR297 4.1 50.4 1.0
C3 A:NX7401 4.1 53.8 0.8
CA A:ARG298 4.2 51.5 1.0
O A:ARG298 4.2 51.7 1.0
CD2 A:TYR297 4.3 52.1 1.0
CG A:TYR297 4.4 50.9 1.0
O A:ILE349 4.4 49.8 1.0
C10 A:NX7401 4.6 53.6 0.8
CB A:GLU300 4.6 53.1 0.8
F1 A:NX7401 4.7 54.8 0.8
CB A:ARG299 4.9 55.2 1.0

Fluorine binding site 2 out of 8 in 7htn

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Fluorine binding site 2 out of 8 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006


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 Fata in Complex with Z54226006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:54.8
occ:0.78
 F1 A:NX7401 0.0 54.8 0.8
C4 A:NX7401 1.4 54.2 0.8
C3 A:NX7401 2.3 53.8 0.8
C5 A:NX7401 2.4 54.0 0.8
C6 A:NX7401 2.8 54.1 0.8
O A:NX7401 3.2 54.5 0.8
CE A:MET199 3.2 61.3 1.0
N A:NX7401 3.5 53.8 0.8
SD A:MET199 3.5 63.6 1.0
C A:NX7401 3.6 54.0 0.8
C2 A:NX7401 3.6 53.7 0.8
CG1 A:VAL142 3.7 51.5 1.0
CB A:VAL142 3.9 51.2 1.0
C7 A:NX7401 4.0 53.7 0.8
CG2 A:VAL142 4.0 51.7 1.0
C1 A:NX7401 4.1 53.8 0.8
OE1 A:GLU300 4.5 65.0 0.8
C10 A:NX7401 4.6 53.6 0.8
CB A:GLU300 4.6 53.1 0.8
F A:NX7401 4.7 54.2 0.8
C8 A:NX7401 5.0 53.7 0.8

Fluorine binding site 3 out of 8 in 7htn

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Fluorine binding site 3 out of 8 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006


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 Fata in Complex with Z54226006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:54.6
occ:0.73
 F A:NX7402 0.0 54.6 0.7
C A:NX7402 1.4 54.2 0.7
C1 A:NX7402 2.3 53.9 0.7
C5 A:NX7402 2.4 53.9 0.7
C6 A:NX7402 2.9 53.7 0.7
N A:NX7402 3.2 53.2 0.7
C7 A:NX7402 3.3 53.0 0.7
CB A:ALA129 3.3 69.4 0.7
CB A:ALA118 3.5 50.6 1.0
C2 A:NX7402 3.6 53.8 0.7
C4 A:NX7402 3.6 54.1 0.7
NH1 A:ARG176 3.6 41.6 1.0
O A:NX7402 3.7 53.6 0.7
CD2 A:PHE123 3.8 58.2 0.7
CA A:ALA118 4.0 50.7 1.0
C3 A:NX7402 4.1 53.9 0.7
C8 A:NX7402 4.2 52.9 0.7
CG A:PHE123 4.2 57.5 0.7
CE2 A:PHE123 4.4 58.6 0.7
C10 A:NX7402 4.4 52.7 0.7
CB A:PHE123 4.4 57.2 0.7
CA A:ALA129 4.5 69.3 0.7
N A:ALA118 4.6 49.2 1.0
F1 A:NX7402 4.7 54.3 0.7
CZ A:ARG176 4.8 45.2 1.0
SG A:CYS166 4.9 51.9 0.7

Fluorine binding site 4 out of 8 in 7htn

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Fluorine binding site 4 out of 8 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006


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 Fata in Complex with Z54226006 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:54.3
occ:0.73
 F1 A:NX7402 0.0 54.3 0.7
C4 A:NX7402 1.4 54.1 0.7
C3 A:NX7402 2.3 53.9 0.7
C5 A:NX7402 2.4 53.9 0.7
C6 A:NX7402 2.8 53.7 0.7
O A:NX7402 3.0 53.6 0.7
SG A:CYS221 3.4 65.0 1.0
CB A:CYS166 3.5 48.9 0.7
CD1 A:TYR217 3.5 77.1 1.0
CB A:TYR217 3.5 73.5 1.0
C2 A:NX7402 3.6 53.8 0.7
C A:NX7402 3.6 54.2 0.7
N A:NX7402 3.7 53.2 0.7
CG A:TYR217 3.8 75.5 1.0
O A:TYR217 3.9 71.0 1.0
SG A:CYS166 4.0 51.9 0.7
C1 A:NX7402 4.1 53.9 0.7
C7 A:NX7402 4.3 53.0 0.7
CA A:TYR217 4.5 72.7 1.0
CE1 A:TYR217 4.5 78.5 1.0
C A:TYR217 4.5 71.2 1.0
F A:NX7402 4.7 54.6 0.7
C10 A:NX7402 4.8 52.7 0.7
CD2 A:TYR217 4.8 77.0 1.0
CA A:CYS166 4.9 48.8 0.7
CG2 A:THR174 4.9 53.0 1.0

Fluorine binding site 5 out of 8 in 7htn

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Fluorine binding site 5 out of 8 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006


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 Fata in Complex with Z54226006 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:56.6
occ:0.75
 F B:NX7401 0.0 56.6 0.8
C B:NX7401 1.4 56.2 0.8
C1 B:NX7401 2.3 56.0 0.8
C5 B:NX7401 2.4 55.8 0.8
C6 B:NX7401 2.8 55.4 0.8
O B:NX7401 3.0 55.3 0.8
CG2 B:VAL142 3.1 44.9 0.8
CE B:MET199 3.3 50.9 0.8
C2 B:NX7401 3.6 55.9 0.8
C4 B:NX7401 3.6 55.9 0.8
N B:NX7401 3.7 55.2 0.8
SD B:MET199 3.9 54.0 0.8
OE1 B:GLU300 4.0 68.9 0.8
C3 B:NX7401 4.1 55.8 0.8
CB B:VAL142 4.1 43.8 0.8
C7 B:NX7401 4.2 55.0 0.8
CG1 B:VAL142 4.3 44.3 0.8
CB B:GLU300 4.5 55.0 0.8
F1 B:NX7401 4.7 56.5 0.8
CD B:GLU300 4.8 68.3 0.8
CG B:GLU300 4.8 60.8 0.8
C10 B:NX7401 4.9 55.0 0.8

Fluorine binding site 6 out of 8 in 7htn

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Fluorine binding site 6 out of 8 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006


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 Fata in Complex with Z54226006 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:56.5
occ:0.75
 F1 B:NX7401 0.0 56.5 0.8
C4 B:NX7401 1.4 55.9 0.8
C3 B:NX7401 2.3 55.8 0.8
C5 B:NX7401 2.4 55.8 0.8
C6 B:NX7401 2.8 55.4 0.8
O B:ARG299 2.9 51.4 1.0
C B:ARG299 3.0 51.4 1.0
N B:ARG299 3.1 50.4 1.0
N B:NX7401 3.2 55.2 0.8
C7 B:NX7401 3.3 55.0 0.8
CA B:ARG299 3.4 51.0 1.0
CB B:TYR297 3.5 48.3 1.0
C B:TYR297 3.5 49.7 1.0
C B:ARG298 3.5 50.5 1.0
N B:ARG298 3.5 50.1 1.0
N B:GLU300 3.6 51.7 0.8
C2 B:NX7401 3.6 55.9 0.8
C B:NX7401 3.6 56.2 0.8
O B:NX7401 3.7 55.3 0.8
CA B:TYR297 3.9 49.0 1.0
O B:TYR297 3.9 50.1 1.0
CA B:ARG298 4.1 50.6 1.0
O B:ARG298 4.1 50.6 1.0
C1 B:NX7401 4.1 56.0 0.8
CA B:GLU300 4.1 52.5 0.8
C10 B:NX7401 4.2 55.0 0.8
CD2 B:TYR297 4.4 48.5 1.0
C8 B:NX7401 4.4 55.0 0.8
CG B:TYR297 4.5 48.0 1.0
O B:ILE349 4.5 47.1 1.0
F B:NX7401 4.7 56.6 0.8
CB B:GLU300 4.7 55.0 0.8
CB B:ARG299 4.9 52.9 1.0

Fluorine binding site 7 out of 8 in 7htn

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Fluorine binding site 7 out of 8 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:58.5
occ:0.75
 F B:NX7402 0.0 58.5 0.8
C B:NX7402 1.4 58.2 0.8
C1 B:NX7402 2.3 57.8 0.8
C5 B:NX7402 2.4 58.3 0.8
C6 B:NX7402 2.8 58.3 0.8
O B:NX7402 3.0 58.4 0.8
CB B:TYR217 3.5 65.5 0.8
SG B:CYS221 3.5 61.9 1.0
CB B:CYS166 3.6 53.0 1.0
C2 B:NX7402 3.6 57.7 0.8
C4 B:NX7402 3.6 58.5 0.8
CD1 B:TYR217 3.6 68.7 0.8
N B:NX7402 3.7 58.0 0.8
CG B:TYR217 3.8 67.2 0.8
O B:TYR217 3.9 63.5 0.8
SG B:CYS166 4.0 58.6 1.0
C3 B:NX7402 4.1 58.0 0.8
CA B:TYR217 4.4 64.7 0.8
C7 B:NX7402 4.4 57.8 0.8
C B:TYR217 4.5 63.8 0.8
C10 B:NX7402 4.6 57.7 0.8
CE1 B:TYR217 4.6 70.0 0.8
F1 B:NX7402 4.7 59.1 0.8
CE2 B:PHE123 4.8 54.5 0.8
CG2 B:THR174 4.8 58.8 1.0
CB B:PHE220 4.9 62.3 1.0
CZ B:PHE123 4.9 54.1 0.8
CD2 B:TYR217 4.9 68.6 0.8
CA B:CYS166 5.0 52.2 1.0

Fluorine binding site 8 out of 8 in 7htn

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Fluorine binding site 8 out of 8 in the Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Pandda Analysis Group Deposition -- Crystal Structure of Fata in Complex with Z54226006 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:59.1
occ:0.75
 F1 B:NX7402 0.0 59.1 0.8
C4 B:NX7402 1.4 58.5 0.8
C3 B:NX7402 2.3 58.0 0.8
C5 B:NX7402 2.4 58.3 0.8
C6 B:NX7402 2.9 58.3 0.8
C7 B:NX7402 3.2 57.8 0.8
CB B:ALA129 3.2 61.1 0.8
N B:NX7402 3.2 58.0 0.8
CB B:ALA118 3.3 50.3 1.0
C2 B:NX7402 3.6 57.7 0.8
C B:NX7402 3.6 58.2 0.8
O B:NX7402 3.7 58.4 0.8
NH1 B:ARG176 3.8 42.2 1.0
CA B:ALA118 3.8 50.3 1.0
CD2 B:PHE123 3.9 54.1 0.8
C1 B:NX7402 4.1 57.8 0.8
CG B:PHE123 4.1 53.6 0.8
CB B:PHE123 4.2 53.6 0.8
CA B:ALA129 4.3 61.0 0.8
C10 B:NX7402 4.5 57.7 0.8
N B:ALA118 4.5 48.9 1.0
CE2 B:PHE123 4.6 54.5 0.8
C8 B:NX7402 4.6 57.5 0.8
F B:NX7402 4.7 58.5 0.8
O B:ALA129 4.7 61.1 0.8
CD1 B:PHE123 4.8 54.0 0.8
C9 B:NX7402 5.0 57.5 0.8

Reference:

E.Kot, X.Ni, C.W.E.Tomlinson, D.Fearon, J.C.Aschenbrenner, M.Fairhead, L.Koekemoer, M.L.Marx, N.D.Wright, N.P.Mulholland, M.G.Montgomery, F.Von Delft. Pandda Analysis Group Deposition To Be Published.
Page generated: Sat Aug 23 01:42:06 2025

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