Atomistry » Fluorine » PDB 5qot-5qtq » 5qtp
Atomistry »
  Fluorine »
    PDB 5qot-5qtq »
      5qtp »

Fluorine in PDB 5qtp: Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227:
2.7.7.96; 3.6.1.13; 3.6.1.58;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227, PDB code: 5qtp was solved by Y.Dubianok, T.Krojer, H.Kovacs, F.Moriaud, N.Wright, C.Strain-Damerell, N.Burgess-Brown, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.67 / 1.73
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 49.246, 59.826, 80.052, 79.42, 81.55, 75.70
R / Rfree (%) 22.9 / 26.1

Other elements in 5qtp:

The structure of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227 also contains other interesting chemical elements:

Magnesium (Mg) 8 atoms
Chlorine (Cl) 5 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227 (pdb code 5qtp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227, PDB code: 5qtp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 1 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


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 NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:46.0
occ:0.83
 F A:PWJ303 0.0 46.0 0.8
C6 A:PWJ303 1.4 43.5 0.8
F1 A:PWJ303 2.1 42.3 0.8
F2 A:PWJ303 2.1 47.8 0.8
C5 A:PWJ303 2.5 42.7 0.8
C4 A:PWJ303 2.8 40.8 0.8
CZ3 B:TRP28 3.5 46.5 0.8
CD1 B:LEU98 3.8 35.1 1.0
C7 A:PWJ303 3.8 42.0 0.8
CH2 B:TRP28 3.9 45.6 0.8
CE3 B:TRP28 4.1 40.6 0.8
N1 A:PWJ303 4.2 37.0 0.8
O B:HOH456 4.3 29.7 0.8
CG B:LEU98 4.3 32.7 1.0
C8 A:PWJ303 4.5 43.5 0.8
CZ2 B:TRP28 4.8 44.0 0.8
CH2 A:TRP46 4.9 31.7 0.8
C A:PWJ303 4.9 41.1 0.8
CD2 B:TRP28 5.0 40.8 0.8

Fluorine binding site 2 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 2 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


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 NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:42.3
occ:0.83
 F1 A:PWJ303 0.0 42.3 0.8
C6 A:PWJ303 1.3 43.5 0.8
F2 A:PWJ303 2.1 47.8 0.8
F A:PWJ303 2.1 46.0 0.8
C5 A:PWJ303 2.5 42.7 0.8
CH2 B:TRP28 3.1 45.6 0.8
C8 A:PWJ303 3.1 43.5 0.8
C7 A:PWJ303 3.2 42.0 0.8
N2 A:PWJ303 3.5 42.1 0.8
CZ3 B:TRP28 3.6 46.5 0.8
C4 A:PWJ303 3.6 40.8 0.8
CZ2 B:TRP28 3.7 44.0 0.8
CE3 B:TRP28 4.5 40.6 0.8
C A:PWJ303 4.5 41.1 0.8
CE2 B:TRP28 4.6 43.5 0.8
N1 A:PWJ303 4.8 37.0 0.8
CD2 B:TRP28 4.9 40.8 0.8
CH2 A:TRP46 5.0 31.7 0.8

Fluorine binding site 3 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 3 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


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 NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:47.8
occ:0.83
 F2 A:PWJ303 0.0 47.8 0.8
C6 A:PWJ303 1.4 43.5 0.8
F1 A:PWJ303 2.1 42.3 0.8
F A:PWJ303 2.1 46.0 0.8
C5 A:PWJ303 2.5 42.7 0.8
C7 A:PWJ303 3.3 42.0 0.8
C4 A:PWJ303 3.3 40.8 0.8
CH2 A:TRP46 3.4 31.7 0.8
C8 A:PWJ303 3.6 43.5 0.8
O B:HOH456 3.9 29.7 0.8
N2 A:PWJ303 4.1 42.1 0.8
CZ3 A:TRP46 4.1 29.9 0.8
CZ2 A:TRP46 4.2 29.5 0.8
N1 A:PWJ303 4.5 37.0 0.8
C A:PWJ303 4.5 41.1 0.8
CH2 B:TRP28 4.9 45.6 0.8

Fluorine binding site 4 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 4 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


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 NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F305

b:47.1
occ:0.70
 F B:PWJ305 0.0 47.1 0.7
C6 B:PWJ305 1.3 41.0 0.7
F1 B:PWJ305 2.1 42.8 0.7
F2 B:PWJ305 2.2 43.9 0.7
C5 B:PWJ305 2.4 38.9 0.7
C8 B:PWJ305 2.9 40.0 0.7
CH2 A:TRP28 2.9 37.2 0.7
C7 B:PWJ305 3.0 38.6 0.7
N2 B:PWJ305 3.2 45.8 0.7
CZ2 A:TRP28 3.3 34.8 0.7
CZ3 A:TRP28 3.5 35.8 0.7
C4 B:PWJ305 3.5 34.2 0.7
CE2 A:TRP28 4.2 34.2 0.7
C B:PWJ305 4.3 33.1 0.7
CE3 A:TRP28 4.4 36.2 0.7
CD2 A:TRP28 4.7 33.3 0.7
N1 B:PWJ305 4.7 33.1 0.7
CH2 B:TRP46 4.8 25.7 0.7

Fluorine binding site 5 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 5 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


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 NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F305

b:42.8
occ:0.70
 F1 B:PWJ305 0.0 42.8 0.7
C6 B:PWJ305 1.3 41.0 0.7
F2 B:PWJ305 2.0 43.9 0.7
F B:PWJ305 2.1 47.1 0.7
C5 B:PWJ305 2.5 38.9 0.7
C7 B:PWJ305 3.3 38.6 0.7
CH2 B:TRP46 3.4 25.7 0.7
C4 B:PWJ305 3.4 34.2 0.7
C8 B:PWJ305 3.4 40.0 0.7
N2 B:PWJ305 3.9 45.8 0.7
CZ3 B:TRP46 4.0 24.1 0.7
O A:HOH447 4.2 19.6 0.7
CZ2 B:TRP46 4.2 24.7 0.7
O A:HOH465 4.4 36.8 1.0
C B:PWJ305 4.5 33.1 0.7
N1 B:PWJ305 4.6 33.1 0.7
CH2 A:TRP28 4.9 37.2 0.7
O A:HOH460 5.0 26.0 0.7

Fluorine binding site 6 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 6 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


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 NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F305

b:43.9
occ:0.70
 F2 B:PWJ305 0.0 43.9 0.7
C6 B:PWJ305 1.3 41.0 0.7
F1 B:PWJ305 2.0 42.8 0.7
F B:PWJ305 2.2 47.1 0.7
C5 B:PWJ305 2.4 38.9 0.7
C4 B:PWJ305 2.7 34.2 0.7
CZ3 A:TRP28 3.7 35.8 0.7
C7 B:PWJ305 3.7 38.6 0.7
O A:HOH465 3.8 36.8 1.0
CH2 A:TRP28 3.9 37.2 0.7
N1 B:PWJ305 4.1 33.1 0.7
O A:HOH460 4.3 26.0 0.7
CD1 A:LEU98 4.3 29.6 1.0
C8 B:PWJ305 4.3 40.0 0.7
CE3 A:TRP28 4.4 36.2 0.7
O A:HOH447 4.5 19.6 0.7
CG A:LEU98 4.6 27.2 1.0
CH2 B:TRP46 4.6 25.7 0.7
CZ2 A:TRP28 4.7 34.8 0.7
C B:PWJ305 4.9 33.1 0.7
CZ2 B:TRP46 5.0 24.7 0.7
N2 B:PWJ305 5.0 45.8 0.7

Fluorine binding site 7 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 7 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


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 NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F306

b:50.0
occ:0.87
 F C:PWJ306 0.0 50.0 0.9
C6 C:PWJ306 1.4 56.2 0.9
F2 C:PWJ306 2.1 58.2 0.9
F1 C:PWJ306 2.2 51.4 0.9
C5 C:PWJ306 2.5 48.5 0.9
C8 C:PWJ306 2.7 54.3 0.9
C7 C:PWJ306 3.0 54.3 0.9
N2 C:PWJ306 3.1 56.9 0.9
C4 C:PWJ306 3.8 49.0 0.9
CH2 C:TRP28 3.8 55.2 0.9
CZ3 C:TRP28 4.1 51.6 0.9
CZ2 C:TRP28 4.3 51.0 0.9
C C:PWJ306 4.4 48.7 0.9
CH2 D:TRP46 4.5 40.2 1.0
CZ3 D:TRP46 4.9 38.8 1.0
N1 C:PWJ306 4.9 45.9 0.9
CE3 C:TRP28 4.9 51.6 0.9
O C:HOH476 5.0 46.9 1.0

Fluorine binding site 8 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 8 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


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 NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F306

b:51.4
occ:0.87
 F1 C:PWJ306 0.0 51.4 0.9
C6 C:PWJ306 1.3 56.2 0.9
F2 C:PWJ306 2.1 58.2 0.9
F C:PWJ306 2.2 50.0 0.9
C5 C:PWJ306 2.4 48.5 0.9
C4 C:PWJ306 2.9 49.0 0.9
CZ3 C:TRP28 3.2 51.6 0.9
CH2 C:TRP28 3.6 55.2 0.9
C7 C:PWJ306 3.7 54.3 0.9
CE3 C:TRP28 3.9 51.6 0.9
CD1 C:LEU98 4.1 40.3 1.0
C8 C:PWJ306 4.2 54.3 0.9
N1 C:PWJ306 4.3 45.9 0.9
C1 C:EDO304 4.6 35.8 0.9
CZ2 C:TRP28 4.6 51.0 0.9
O1 C:EDO304 4.7 34.3 0.9
CG C:LEU98 4.7 36.3 1.0
CD2 C:TRP28 4.8 54.1 0.9
C C:PWJ306 4.8 48.7 0.9
N2 C:PWJ306 4.9 56.9 0.9

Fluorine binding site 9 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 9 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F306

b:58.2
occ:0.87
 F2 C:PWJ306 0.0 58.2 0.9
C6 C:PWJ306 1.4 56.2 0.9
F1 C:PWJ306 2.1 51.4 0.9
F C:PWJ306 2.1 50.0 0.9
C5 C:PWJ306 2.5 48.5 0.9
C4 C:PWJ306 3.1 49.0 0.9
O1 C:EDO304 3.3 34.3 0.9
C7 C:PWJ306 3.6 54.3 0.9
C1 C:EDO304 3.6 35.8 0.9
CH2 D:TRP46 3.6 40.2 1.0
C8 C:PWJ306 4.0 54.3 0.9
CZ2 D:TRP46 4.2 38.5 1.0
N1 C:PWJ306 4.4 45.9 0.9
CZ3 D:TRP46 4.5 38.8 1.0
N2 C:PWJ306 4.6 56.9 0.9
C C:PWJ306 4.7 48.7 0.9
C2 C:EDO304 4.7 39.4 0.9
O C:HOH461 4.9 42.9 1.0

Fluorine binding site 10 out of 12 in 5qtp

Go back to Fluorine Binding Sites List in 5qtp
Fluorine binding site 10 out of 12 in the Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Pandda Analysis Group Deposition -- Crystal Structure of NUDT5 in Complex with Ae-0227 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:58.4
occ:0.80
 F D:PWJ501 0.0 58.4 0.8
C6 D:PWJ501 1.4 57.9 0.8
F2 D:PWJ501 2.2 68.6 0.8
F1 D:PWJ501 2.2 57.4 0.8
C5 D:PWJ501 2.5 52.2 0.8
C4 D:PWJ501 2.8 47.8 0.8
CD1 D:LEU98 3.5 43.6 1.0
C7 D:PWJ501 3.8 47.0 0.8
CG D:LEU98 4.2 39.0 1.0
N1 D:PWJ501 4.2 44.5 0.8
C8 D:PWJ501 4.3 46.4 0.8
O D:HOH632 4.4 48.0 1.0
CZ3 D:TRP28 4.5 53.7 0.8
O D:HOH634 4.6 47.1 1.0
CE3 D:TRP28 4.9 49.5 0.8
C D:PWJ501 4.9 45.9 0.8
CH2 C:TRP46 4.9 40.1 0.8
CH2 D:TRP28 5.0 50.3 0.8

Reference:

Y.Dubianok, T.Krojer, H.Kovacs, F.Moriaud, N.Wright, C.Strain-Damerell, N.Burgess-Brown, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft. Pandda Analysis Group Deposition To Be Published.
Page generated: Thu Aug 1 13:24:48 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy