Chlorine in PDB 4utg: Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.
Enzymatic activity of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.
All present enzymatic activity of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.:
2.7.1.167;
Protein crystallography data
The structure of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex., PDB code: 4utg
was solved by
M.Vivoli,
M.N.Isupov,
R.Nicholas,
A.Hill,
A.Scott,
P.Kosma,
J.Prior,
N.J.Harmer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
76.08 /
1.93
|
Space group
|
C 2 2 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
101.440,
115.020,
166.780,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.4 /
24.2
|
Other elements in 4utg:
The structure of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.
(pdb code 4utg). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex., PDB code: 4utg:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 4utg
Go back to
Chlorine Binding Sites List in 4utg
Chlorine binding site 1 out
of 4 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:34.6
occ:0.90
|
O
|
A:HOH2016
|
3.1
|
35.1
|
1.0
|
CL
|
A:CL402
|
3.1
|
32.5
|
0.8
|
N
|
A:GLY19
|
3.1
|
20.9
|
1.0
|
NZ
|
A:LYS296
|
3.1
|
27.8
|
1.0
|
C
|
A:ALA17
|
3.4
|
20.7
|
1.0
|
N
|
A:ALA17
|
3.6
|
18.2
|
1.0
|
CA
|
A:GLY19
|
3.6
|
21.8
|
1.0
|
CA
|
A:ALA17
|
3.6
|
19.3
|
1.0
|
N
|
A:GLY18
|
3.6
|
20.3
|
1.0
|
O
|
A:ALA17
|
3.7
|
17.4
|
1.0
|
CE
|
A:LYS296
|
3.8
|
28.4
|
1.0
|
C
|
A:GLY15
|
4.0
|
20.7
|
1.0
|
C
|
A:LEU16
|
4.1
|
17.1
|
1.0
|
NZ
|
A:LYS268
|
4.1
|
24.2
|
1.0
|
O
|
A:GLY15
|
4.2
|
22.2
|
1.0
|
C
|
A:GLY18
|
4.2
|
19.2
|
1.0
|
N
|
A:LEU16
|
4.3
|
15.5
|
1.0
|
CA
|
A:GLY15
|
4.3
|
17.4
|
1.0
|
O
|
A:HOH2266
|
4.4
|
35.5
|
1.0
|
CA
|
A:GLY18
|
4.5
|
15.8
|
1.0
|
O
|
A:SER298
|
4.5
|
27.0
|
1.0
|
O
|
A:LEU16
|
4.5
|
19.1
|
1.0
|
O
|
A:HOH2274
|
4.6
|
32.6
|
1.0
|
C
|
A:GLY19
|
4.6
|
21.3
|
1.0
|
O
|
A:GLY19
|
4.6
|
25.3
|
1.0
|
CA
|
A:LEU16
|
4.8
|
16.6
|
1.0
|
CE
|
A:LYS268
|
5.0
|
26.5
|
1.0
|
O
|
A:HOH2267
|
5.0
|
33.9
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 4utg
Go back to
Chlorine Binding Sites List in 4utg
Chlorine binding site 2 out
of 4 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:32.5
occ:0.80
|
O
|
A:SER298
|
2.7
|
27.0
|
1.0
|
O
|
A:HOH2274
|
3.0
|
32.6
|
1.0
|
CL
|
A:CL401
|
3.1
|
34.6
|
0.9
|
NE2
|
A:GLN162
|
3.2
|
21.0
|
1.0
|
O
|
A:GLY299
|
3.6
|
22.4
|
1.0
|
CA
|
A:GLY15
|
3.7
|
17.4
|
1.0
|
C
|
A:SER298
|
3.8
|
27.2
|
1.0
|
CA
|
A:GLY299
|
3.8
|
25.7
|
1.0
|
C
|
A:GLY299
|
3.8
|
28.4
|
1.0
|
CA
|
A:GLY19
|
4.0
|
21.8
|
1.0
|
NZ
|
A:LYS268
|
4.1
|
24.2
|
1.0
|
CD
|
A:GLN162
|
4.3
|
26.1
|
1.0
|
N
|
A:GLY299
|
4.3
|
22.7
|
1.0
|
C
|
A:GLY15
|
4.5
|
20.7
|
1.0
|
NZ
|
A:LYS296
|
4.5
|
27.8
|
1.0
|
N
|
A:GLY19
|
4.5
|
20.9
|
1.0
|
OE1
|
A:GLN162
|
4.6
|
25.9
|
1.0
|
N
|
A:GLY15
|
4.6
|
20.7
|
1.0
|
NH2
|
A:ARG13
|
4.7
|
21.9
|
1.0
|
N
|
A:ALA300
|
4.7
|
23.3
|
1.0
|
O
|
A:GLY15
|
4.7
|
22.2
|
1.0
|
CZ
|
A:ARG13
|
4.8
|
23.2
|
1.0
|
NH1
|
A:ARG13
|
4.9
|
23.1
|
1.0
|
O
|
A:HOH2016
|
5.0
|
35.1
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 4utg
Go back to
Chlorine Binding Sites List in 4utg
Chlorine binding site 3 out
of 4 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl401
b:36.3
occ:0.80
|
O
|
B:HOH2013
|
3.0
|
52.0
|
1.0
|
NZ
|
B:LYS296
|
3.1
|
36.6
|
1.0
|
N
|
B:GLY19
|
3.2
|
24.5
|
1.0
|
CL
|
B:CL402
|
3.2
|
37.6
|
0.8
|
C
|
B:ALA17
|
3.5
|
24.0
|
1.0
|
CE
|
B:LYS296
|
3.6
|
25.1
|
1.0
|
CA
|
B:ALA17
|
3.6
|
27.4
|
1.0
|
N
|
B:ALA17
|
3.6
|
25.5
|
1.0
|
CA
|
B:GLY19
|
3.6
|
25.8
|
1.0
|
O
|
B:ALA17
|
3.8
|
20.2
|
1.0
|
N
|
B:GLY18
|
3.9
|
23.2
|
1.0
|
NZ
|
B:LYS268
|
3.9
|
32.4
|
1.0
|
C
|
B:GLY15
|
4.1
|
24.2
|
1.0
|
C
|
B:LEU16
|
4.1
|
30.1
|
1.0
|
O
|
B:GLY15
|
4.2
|
29.7
|
1.0
|
O
|
B:HOH2213
|
4.3
|
39.6
|
1.0
|
C
|
B:GLY18
|
4.3
|
24.0
|
1.0
|
CA
|
B:GLY15
|
4.4
|
22.8
|
1.0
|
N
|
B:LEU16
|
4.4
|
24.6
|
1.0
|
O
|
B:LEU16
|
4.5
|
26.3
|
1.0
|
O
|
B:SER298
|
4.5
|
42.3
|
1.0
|
CA
|
B:GLY18
|
4.6
|
19.4
|
1.0
|
C
|
B:GLY19
|
4.7
|
32.2
|
1.0
|
O
|
B:GLY19
|
4.7
|
29.2
|
1.0
|
CA
|
B:LEU16
|
4.8
|
23.5
|
1.0
|
O
|
B:HOH2014
|
4.9
|
44.5
|
1.0
|
CE
|
B:LYS268
|
4.9
|
29.2
|
1.0
|
CD
|
B:LYS296
|
5.0
|
31.4
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 4utg
Go back to
Chlorine Binding Sites List in 4utg
Chlorine binding site 4 out
of 4 in the Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex.
 Mono view
 Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Burkholderia Pseudomallei Heptokinase Wcbl,Amppnp (Atp Analogue) Complex. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl402
b:37.6
occ:0.80
|
O
|
B:SER298
|
2.9
|
42.3
|
1.0
|
NE2
|
B:GLN162
|
2.9
|
29.2
|
1.0
|
O
|
B:HOH2014
|
3.1
|
44.5
|
1.0
|
CL
|
B:CL401
|
3.2
|
36.3
|
0.8
|
O
|
B:GLY299
|
3.7
|
27.1
|
1.0
|
CA
|
B:GLY15
|
3.8
|
22.8
|
1.0
|
CA
|
B:GLY19
|
3.9
|
25.8
|
1.0
|
C
|
B:GLY299
|
4.0
|
41.2
|
1.0
|
C
|
B:SER298
|
4.1
|
30.0
|
1.0
|
CD
|
B:GLN162
|
4.1
|
31.5
|
1.0
|
CA
|
B:GLY299
|
4.1
|
41.5
|
1.0
|
NZ
|
B:LYS268
|
4.1
|
32.4
|
1.0
|
OE1
|
B:GLN162
|
4.4
|
30.8
|
1.0
|
NH2
|
B:ARG13
|
4.4
|
33.5
|
1.0
|
N
|
B:GLY19
|
4.5
|
24.5
|
1.0
|
NZ
|
B:LYS296
|
4.5
|
36.6
|
1.0
|
C
|
B:GLY15
|
4.6
|
24.2
|
1.0
|
N
|
B:GLY299
|
4.6
|
27.5
|
1.0
|
CZ
|
B:ARG13
|
4.6
|
36.8
|
1.0
|
N
|
B:GLY15
|
4.7
|
24.1
|
1.0
|
O
|
B:HOH2017
|
4.7
|
56.0
|
1.0
|
N
|
B:ALA300
|
4.8
|
36.2
|
1.0
|
O
|
B:GLY15
|
4.9
|
29.7
|
1.0
|
O
|
B:HOH2013
|
4.9
|
52.0
|
1.0
|
NH1
|
B:ARG13
|
5.0
|
30.6
|
1.0
|
NE
|
B:ARG13
|
5.0
|
28.3
|
1.0
|
|
Reference:
M.Vivoli,
M.N.Isupov,
R.Nicholas,
A.Hill,
A.E.Scott,
P.Kosma,
J.L.Prior,
N.J.Harmer.
Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. Chem.Biol. V. 22 1622 2015.
ISSN: ISSN 1074-5521
PubMed: 26687481
DOI: 10.1016/J.CHEMBIOL.2015.10.015
Page generated: Fri Jul 26 02:29:36 2024
|