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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: Fri Jul 26 15:50:00 2024

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