Chlorine in PDB 5qid: Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z1787627869
Enzymatic activity of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z1787627869
All present enzymatic activity of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z1787627869:
1.1.3.15;
Protein crystallography data
The structure of Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z1787627869, PDB code: 5qid
was solved by
S.Mackinnon,
G.A.Bezerra,
T.Krojer,
A.R.Bradley,
R.Talon,
J.Brandao-Neto,
A.Douangamath,
F.Von Delft,
C.H.Arrowsmith,
A.Edwards,
C.Bountra,
U.Oppermann,
P.E.Brennan,
W.W.Yue,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
68.93 /
1.45
|
Space group
|
I 4
|
Cell size a, b, c (Å), α, β, γ (°)
|
97.487,
97.487,
80.388,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
18 /
19.8
|
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 HAO1 in Complex with Z1787627869
(pdb code 5qid). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the
Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z1787627869, PDB code: 5qid:
Jump to Chlorine binding site number:
1;
2;
Chlorine binding site 1 out
of 2 in 5qid
Go back to
Chlorine Binding Sites List in 5qid
Chlorine binding site 1 out
of 2 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z1787627869
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 HAO1 in Complex with Z1787627869 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:24.0
occ:0.24
|
CL
|
A:GWY402
|
0.0
|
24.0
|
0.2
|
CL
|
A:GWY402
|
0.0
|
24.0
|
0.2
|
NH1
|
A:ARG341
|
1.1
|
20.6
|
0.3
|
NH1
|
A:ARG341
|
1.1
|
20.6
|
0.3
|
CZ
|
A:ARG341
|
1.4
|
20.0
|
0.3
|
CZ
|
A:ARG341
|
1.4
|
20.0
|
0.3
|
C9
|
A:GWY402
|
1.7
|
24.3
|
0.2
|
C9
|
A:GWY402
|
1.7
|
24.3
|
0.2
|
NH2
|
A:ARG341
|
1.9
|
20.1
|
0.3
|
NH2
|
A:ARG341
|
1.9
|
20.1
|
0.3
|
NE
|
A:ARG341
|
2.5
|
18.2
|
0.3
|
NE
|
A:ARG341
|
2.5
|
18.2
|
0.3
|
C8
|
A:GWY402
|
2.7
|
24.1
|
0.2
|
C8
|
A:GWY402
|
2.7
|
24.1
|
0.2
|
C6
|
A:GWY402
|
2.9
|
24.3
|
0.2
|
C6
|
A:GWY402
|
2.9
|
24.3
|
0.2
|
C1
|
A:GWY402
|
3.3
|
25.3
|
0.2
|
C1
|
A:GWY402
|
3.3
|
25.3
|
0.2
|
C2
|
A:GWY402
|
3.3
|
25.9
|
0.2
|
C2
|
A:GWY402
|
3.3
|
25.9
|
0.2
|
CD
|
A:ARG341
|
3.4
|
16.5
|
0.3
|
CD
|
A:ARG341
|
3.4
|
16.5
|
0.3
|
N
|
A:GWY402
|
3.4
|
25.6
|
0.2
|
N
|
A:GWY402
|
3.4
|
25.6
|
0.2
|
C3
|
A:GWY402
|
3.6
|
26.0
|
0.2
|
C3
|
A:GWY402
|
3.6
|
26.0
|
0.2
|
O
|
A:HOH590
|
3.6
|
18.2
|
0.2
|
O
|
A:HOH590
|
3.6
|
18.2
|
0.2
|
O
|
A:HOH529
|
3.7
|
36.9
|
0.5
|
O
|
A:HOH529
|
3.7
|
36.9
|
0.5
|
CG
|
A:ARG341
|
3.7
|
15.1
|
0.3
|
CG
|
A:ARG341
|
3.7
|
15.1
|
0.3
|
CG
|
A:ARG341
|
3.8
|
15.7
|
0.2
|
CG
|
A:ARG341
|
3.8
|
15.7
|
0.2
|
CA
|
A:LEU342
|
3.8
|
11.6
|
1.0
|
N2
|
A:GWY402
|
4.0
|
24.0
|
0.2
|
N2
|
A:GWY402
|
4.0
|
24.0
|
0.2
|
O
|
A:ARG341
|
4.0
|
11.8
|
0.2
|
O
|
A:ARG341
|
4.0
|
11.8
|
0.2
|
CD1
|
A:LEU342
|
4.0
|
12.4
|
1.0
|
N
|
A:LEU342
|
4.0
|
11.5
|
1.0
|
CB
|
A:ALA345
|
4.1
|
14.4
|
1.0
|
C
|
A:ARG341
|
4.1
|
12.7
|
0.2
|
C
|
A:ARG341
|
4.1
|
12.7
|
0.2
|
O
|
A:ARG341
|
4.1
|
11.7
|
0.3
|
O
|
A:ARG341
|
4.1
|
11.7
|
0.3
|
N1
|
A:GWY402
|
4.1
|
25.1
|
0.2
|
N1
|
A:GWY402
|
4.1
|
25.1
|
0.2
|
NE
|
A:ARG341
|
4.1
|
20.1
|
0.2
|
NE
|
A:ARG341
|
4.1
|
20.1
|
0.2
|
C
|
A:ARG341
|
4.2
|
12.5
|
0.3
|
C
|
A:ARG341
|
4.2
|
12.5
|
0.3
|
CB
|
A:LEU342
|
4.3
|
11.4
|
1.0
|
CD
|
A:ARG341
|
4.3
|
17.1
|
0.2
|
CD
|
A:ARG341
|
4.3
|
17.1
|
0.2
|
CB
|
A:ARG341
|
4.5
|
14.1
|
0.3
|
CB
|
A:ARG341
|
4.5
|
14.1
|
0.3
|
C7
|
A:GWY402
|
4.5
|
24.2
|
0.2
|
C7
|
A:GWY402
|
4.5
|
24.2
|
0.2
|
CB
|
A:ARG341
|
4.6
|
14.4
|
0.2
|
CB
|
A:ARG341
|
4.6
|
14.4
|
0.2
|
OE2
|
A:GLU338
|
4.6
|
22.3
|
0.3
|
OE2
|
A:GLU338
|
4.6
|
22.3
|
0.3
|
C4
|
A:GWY402
|
4.8
|
26.2
|
0.2
|
C4
|
A:GWY402
|
4.8
|
26.2
|
0.2
|
C5
|
A:GWY402
|
4.8
|
26.4
|
0.2
|
C5
|
A:GWY402
|
4.8
|
26.4
|
0.2
|
C
|
A:GWY402
|
4.8
|
25.6
|
0.2
|
C
|
A:GWY402
|
4.8
|
25.6
|
0.2
|
CZ
|
A:ARG341
|
4.8
|
22.8
|
0.2
|
CZ
|
A:ARG341
|
4.8
|
22.8
|
0.2
|
CG
|
A:LEU342
|
4.9
|
11.8
|
1.0
|
CA
|
A:ARG341
|
5.0
|
12.5
|
0.3
|
CA
|
A:ARG341
|
5.0
|
12.5
|
0.3
|
|
Chlorine binding site 2 out
of 2 in 5qid
Go back to
Chlorine Binding Sites List in 5qid
Chlorine binding site 2 out
of 2 in the Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) -- Crystal Structure of HAO1 in Complex with Z1787627869
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 HAO1 in Complex with Z1787627869 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:24.0
occ:0.24
|
CL
|
A:GWY402
|
0.0
|
24.0
|
0.2
|
CL
|
A:GWY402
|
0.0
|
24.0
|
0.2
|
NH1
|
A:ARG341
|
1.1
|
20.6
|
0.3
|
NH1
|
A:ARG341
|
1.1
|
20.6
|
0.3
|
CZ
|
A:ARG341
|
1.4
|
20.0
|
0.3
|
CZ
|
A:ARG341
|
1.4
|
20.0
|
0.3
|
C9
|
A:GWY402
|
1.7
|
24.3
|
0.2
|
C9
|
A:GWY402
|
1.7
|
24.3
|
0.2
|
NH2
|
A:ARG341
|
1.9
|
20.1
|
0.3
|
NH2
|
A:ARG341
|
1.9
|
20.1
|
0.3
|
NE
|
A:ARG341
|
2.5
|
18.2
|
0.3
|
NE
|
A:ARG341
|
2.5
|
18.2
|
0.3
|
C8
|
A:GWY402
|
2.7
|
24.1
|
0.2
|
C8
|
A:GWY402
|
2.7
|
24.1
|
0.2
|
C6
|
A:GWY402
|
2.9
|
24.3
|
0.2
|
C6
|
A:GWY402
|
2.9
|
24.3
|
0.2
|
C1
|
A:GWY402
|
3.3
|
25.3
|
0.2
|
C1
|
A:GWY402
|
3.3
|
25.3
|
0.2
|
C2
|
A:GWY402
|
3.3
|
25.9
|
0.2
|
C2
|
A:GWY402
|
3.3
|
25.9
|
0.2
|
CD
|
A:ARG341
|
3.4
|
16.5
|
0.3
|
CD
|
A:ARG341
|
3.4
|
16.5
|
0.3
|
N
|
A:GWY402
|
3.4
|
25.6
|
0.2
|
N
|
A:GWY402
|
3.4
|
25.6
|
0.2
|
C3
|
A:GWY402
|
3.6
|
26.0
|
0.2
|
C3
|
A:GWY402
|
3.6
|
26.0
|
0.2
|
O
|
A:HOH590
|
3.6
|
18.2
|
0.2
|
O
|
A:HOH590
|
3.6
|
18.2
|
0.2
|
O
|
A:HOH529
|
3.7
|
36.9
|
0.5
|
O
|
A:HOH529
|
3.7
|
36.9
|
0.5
|
CG
|
A:ARG341
|
3.7
|
15.1
|
0.3
|
CG
|
A:ARG341
|
3.7
|
15.1
|
0.3
|
CG
|
A:ARG341
|
3.8
|
15.7
|
0.2
|
CG
|
A:ARG341
|
3.8
|
15.7
|
0.2
|
CA
|
A:LEU342
|
3.8
|
11.6
|
1.0
|
N2
|
A:GWY402
|
4.0
|
24.0
|
0.2
|
N2
|
A:GWY402
|
4.0
|
24.0
|
0.2
|
O
|
A:ARG341
|
4.0
|
11.8
|
0.2
|
O
|
A:ARG341
|
4.0
|
11.8
|
0.2
|
CD1
|
A:LEU342
|
4.0
|
12.4
|
1.0
|
N
|
A:LEU342
|
4.0
|
11.5
|
1.0
|
CB
|
A:ALA345
|
4.1
|
14.4
|
1.0
|
C
|
A:ARG341
|
4.1
|
12.7
|
0.2
|
C
|
A:ARG341
|
4.1
|
12.7
|
0.2
|
O
|
A:ARG341
|
4.1
|
11.7
|
0.3
|
O
|
A:ARG341
|
4.1
|
11.7
|
0.3
|
N1
|
A:GWY402
|
4.1
|
25.1
|
0.2
|
N1
|
A:GWY402
|
4.1
|
25.1
|
0.2
|
NE
|
A:ARG341
|
4.1
|
20.1
|
0.2
|
NE
|
A:ARG341
|
4.1
|
20.1
|
0.2
|
C
|
A:ARG341
|
4.2
|
12.5
|
0.3
|
C
|
A:ARG341
|
4.2
|
12.5
|
0.3
|
CB
|
A:LEU342
|
4.3
|
11.4
|
1.0
|
CD
|
A:ARG341
|
4.3
|
17.1
|
0.2
|
CD
|
A:ARG341
|
4.3
|
17.1
|
0.2
|
CB
|
A:ARG341
|
4.5
|
14.1
|
0.3
|
CB
|
A:ARG341
|
4.5
|
14.1
|
0.3
|
C7
|
A:GWY402
|
4.5
|
24.2
|
0.2
|
C7
|
A:GWY402
|
4.5
|
24.2
|
0.2
|
CB
|
A:ARG341
|
4.6
|
14.4
|
0.2
|
CB
|
A:ARG341
|
4.6
|
14.4
|
0.2
|
OE2
|
A:GLU338
|
4.6
|
22.3
|
0.3
|
OE2
|
A:GLU338
|
4.6
|
22.3
|
0.3
|
C4
|
A:GWY402
|
4.8
|
26.2
|
0.2
|
C4
|
A:GWY402
|
4.8
|
26.2
|
0.2
|
C5
|
A:GWY402
|
4.8
|
26.4
|
0.2
|
C5
|
A:GWY402
|
4.8
|
26.4
|
0.2
|
C
|
A:GWY402
|
4.8
|
25.6
|
0.2
|
C
|
A:GWY402
|
4.8
|
25.6
|
0.2
|
CZ
|
A:ARG341
|
4.8
|
22.8
|
0.2
|
CZ
|
A:ARG341
|
4.8
|
22.8
|
0.2
|
CG
|
A:LEU342
|
4.9
|
11.8
|
1.0
|
CA
|
A:ARG341
|
5.0
|
12.5
|
0.3
|
CA
|
A:ARG341
|
5.0
|
12.5
|
0.3
|
|
Reference:
S.Mackinnon,
G.A.Bezerra,
T.Krojer,
A.R.Bradley,
R.Talon,
J.Brandao-Neto,
A.Douangamath,
F.Von Delft,
C.H.Arrowsmith,
A.Edwards,
C.Bountra,
U.Oppermann,
P.E.Brennan,
W.W.Yue.
Pandda Analysis Group Deposition of Models with Modelled Events (E.G. Bound Ligands) To Be Published.
Page generated: Fri Jul 26 15:45:41 2024
|