Atomistry » Chlorine » PDB 5qjo-5qtj » 5qju
Atomistry »
  Chlorine »
    PDB 5qjo-5qtj »
      5qju »

Chlorine in PDB 5qju: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418

Enzymatic activity of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418

All present enzymatic activity of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418:
2.7.7.96; 3.6.1.13; 3.6.1.58;

Protein crystallography data

The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418, PDB code: 5qju was solved by Y.Dubianok, P.Collins, T.Krojer, N.Wright, C.Strain-Damerell, N.Burgess-Brown, C.Bountra, C.H.Arrowsmith, A.Edwards, K.Huber, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 78.31 / 1.77
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 48.918, 59.649, 80.054, 79.55, 81.88, 76.15
R / Rfree (%) 21 / 24.8

Other elements in 5qju:

The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418 also contains other interesting chemical elements:

Magnesium (Mg) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418 (pdb code 5qju). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418, PDB code: 5qju:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5qju

Go back to Chlorine Binding Sites List in 5qju
Chlorine binding site 1 out of 5 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:54.9
occ:1.00
 O B:HOH475 2.0 45.5 1.0
CG A:HIS206 3.6 33.0 1.0
ND1 A:HIS206 3.7 36.5 1.0
CD2 A:HIS206 3.9 29.2 1.0
CE1 A:HIS206 4.0 28.6 1.0
CB A:HIS206 4.0 27.3 1.0
NE2 A:HIS206 4.1 31.9 1.0
CG2 B:VAL67 4.3 32.2 1.0
CG2 B:THR145 4.3 27.4 1.0
CA A:HIS206 4.7 30.1 1.0
CG1 B:VAL67 4.9 33.2 1.0
CB B:VAL67 4.9 32.1 1.0

Chlorine binding site 2 out of 5 in 5qju

Go back to Chlorine Binding Sites List in 5qju
Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:37.8
occ:0.84
 CL A:K2G304 0.0 37.8 0.8
C5 A:K2G304 1.7 36.5 0.8
C4 A:K2G304 2.6 36.7 0.8
C6 A:K2G304 2.8 35.8 0.8
O A:K2G304 3.0 37.1 0.8
C7 A:K2G304 3.2 34.5 0.8
O B:THR45 3.3 33.6 1.0
O B:HOH429 3.4 35.8 0.8
O A:HOH440 3.5 38.5 0.8
NE1 A:TRP28 3.6 36.9 0.8
CE3 B:TRP46 3.6 28.6 0.8
N A:K2G304 3.9 35.8 0.8
CZ3 B:TRP46 3.9 31.1 0.8
O A:HOH471 4.0 46.8 0.8
N1 A:K2G304 4.0 36.0 0.8
CD1 A:TRP28 4.1 36.0 0.8
CE2 A:TRP28 4.1 37.6 0.8
CD2 B:TRP46 4.3 29.4 0.8
C3 A:K2G304 4.4 36.2 0.8
C B:THR45 4.4 31.9 1.0
CA B:TRP46 4.4 31.7 0.8
N2 A:K2G304 4.5 32.7 0.8
CZ2 A:TRP28 4.6 39.4 0.8
O B:HOH456 4.6 58.2 1.0
CH2 B:TRP46 4.8 29.3 0.8
CG A:TRP28 4.8 36.7 0.8
CD2 A:TRP28 4.9 36.9 0.8
N B:TRP46 4.9 32.0 0.8
CG B:TRP46 4.9 31.4 0.8

Chlorine binding site 3 out of 5 in 5qju

Go back to Chlorine Binding Sites List in 5qju
Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:45.5
occ:0.96
 CL B:K2G304 0.0 45.5 1.0
C5 B:K2G304 1.7 44.6 1.0
C4 B:K2G304 2.6 43.0 1.0
C6 B:K2G304 2.8 41.6 1.0
O B:K2G304 3.0 37.7 1.0
C7 B:K2G304 3.3 40.5 1.0
O A:THR45 3.4 33.7 1.0
CE3 A:TRP46 3.6 37.2 1.0
NE1 B:TRP28 3.6 40.1 1.0
O B:HOH464 3.6 44.6 1.0
O B:HOH474 3.7 46.1 1.0
N B:K2G304 3.9 44.3 1.0
CZ3 A:TRP46 3.9 35.0 1.0
CD1 B:TRP28 4.0 42.3 1.0
N1 B:K2G304 4.0 42.6 1.0
CD2 A:TRP46 4.2 33.7 1.0
CA A:TRP46 4.3 33.5 1.0
CE2 B:TRP28 4.3 41.9 1.0
C3 B:K2G304 4.4 44.1 1.0
C A:THR45 4.5 31.8 1.0
N2 B:K2G304 4.7 37.1 1.0
O A:HOH413 4.7 53.0 1.0
CH2 A:TRP46 4.7 34.5 1.0
CG A:TRP46 4.8 33.4 1.0
CZ2 B:TRP28 4.8 44.7 1.0
N A:TRP46 4.8 35.8 1.0
CG B:TRP28 4.9 41.0 1.0
CB A:TRP46 4.9 34.3 1.0

Chlorine binding site 4 out of 5 in 5qju

Go back to Chlorine Binding Sites List in 5qju
Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:52.0
occ:0.91
 CL C:K2G304 0.0 52.0 0.9
C5 C:K2G304 1.7 52.5 0.9
C4 C:K2G304 2.6 53.8 0.9
C6 C:K2G304 2.7 52.2 0.9
O C:K2G304 2.9 48.0 0.9
C7 C:K2G304 3.2 48.7 0.9
NE1 C:TRP28 3.3 51.4 1.0
O D:THR45 3.5 45.8 0.9
O C:HOH437 3.6 47.8 0.9
CE3 D:TRP46 3.6 40.2 0.9
CD1 C:TRP28 3.8 51.5 1.0
N C:K2G304 3.9 54.3 0.9
CE2 C:TRP28 3.9 53.1 1.0
CZ3 D:TRP46 4.0 42.0 0.9
N1 C:K2G304 4.0 52.6 0.9
CD2 D:TRP46 4.2 40.4 0.9
CA D:TRP46 4.2 43.4 0.9
C3 C:K2G304 4.4 51.6 0.9
CZ2 C:TRP28 4.4 57.3 1.0
C D:THR45 4.5 41.9 0.9
CG C:TRP28 4.6 49.9 1.0
N2 C:K2G304 4.6 50.2 0.9
CD2 C:TRP28 4.7 52.9 1.0
CG D:TRP46 4.8 40.3 0.9
N D:TRP46 4.8 42.7 0.9
CH2 D:TRP46 4.8 41.5 0.9
CB D:TRP46 4.9 44.6 0.9

Chlorine binding site 5 out of 5 in 5qju

Go back to Chlorine Binding Sites List in 5qju
Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of NUDT5 in Complex with Z906021418 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl303

b:50.2
occ:0.91
 CL D:K2G303 0.0 50.2 0.9
C5 D:K2G303 1.7 49.3 0.9
C4 D:K2G303 2.7 52.6 0.9
C6 D:K2G303 2.8 47.4 0.9
O D:K2G303 3.0 49.1 0.9
C7 D:K2G303 3.3 46.3 0.9
O C:THR45 3.4 34.7 1.0
NE1 D:TRP28 3.5 47.5 0.9
CE3 C:TRP46 3.6 39.6 0.9
CZ3 C:TRP46 3.9 41.5 0.9
N D:K2G303 4.0 55.5 0.9
N1 D:K2G303 4.0 50.2 0.9
CD1 D:TRP28 4.0 46.6 0.9
CE2 D:TRP28 4.1 48.9 0.9
CD2 C:TRP46 4.2 37.1 0.9
CA C:TRP46 4.3 38.8 0.9
C3 D:K2G303 4.4 55.1 0.9
C C:THR45 4.5 37.3 1.0
CZ2 D:TRP28 4.6 53.0 0.9
N2 D:K2G303 4.6 42.9 0.9
CG C:TRP46 4.7 37.9 0.9
CH2 C:TRP46 4.7 37.5 0.9
CG D:TRP28 4.8 47.7 0.9
CB C:TRP46 4.9 40.5 0.9
CD2 D:TRP28 4.9 48.8 0.9
N C:TRP46 4.9 40.5 0.9
CE2 C:TRP46 4.9 36.6 0.9

Reference:

Y.Dubianok, P.Collins, T.Krojer, N.Wright, C.Strain-Damerell, N.Burgess-Brown, C.Bountra, C.H.Arrowsmith, A.Edwards, K.Huber, F.Von Delft. Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) To Be Published.
Page generated: Sat Jul 12 07:43:35 2025

Last articles

Zn in 3KQZ
Zn in 3KR4
Zn in 3KRV
Zn in 3KR8
Zn in 3KR7
Zn in 3KQX
Zn in 3KM2
Zn in 3KL9
Zn in 3KQI
Zn in 3KQ6
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy