Chlorine in PDB 6qn0: Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide
Enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide
All present enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide:
4.2.1.1;
Protein crystallography data
The structure of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide, PDB code: 6qn0
was solved by
E.Dvinskis,
J.Leitans,
K.Tars,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
74.76 /
1.89
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
45.760,
74.760,
76.230,
90.02,
74.32,
90.00
|
R / Rfree (%)
|
16.5 /
22.5
|
Other elements in 6qn0:
The structure of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide
(pdb code 6qn0). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide, PDB code: 6qn0:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 6qn0
Go back to
Chlorine Binding Sites List in 6qn0
Chlorine binding site 1 out
of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl302
b:16.8
occ:1.00
|
CL1
|
A:J8Q302
|
0.0
|
16.8
|
1.0
|
C8
|
A:J8Q302
|
1.8
|
16.6
|
1.0
|
C9
|
A:J8Q302
|
2.7
|
20.1
|
1.0
|
C7
|
A:J8Q302
|
2.8
|
15.2
|
1.0
|
O6
|
A:J8Q302
|
3.1
|
12.7
|
1.0
|
S4
|
A:J8Q302
|
3.2
|
14.3
|
1.0
|
CG2
|
A:VAL143
|
3.3
|
14.4
|
1.0
|
O5
|
A:J8Q302
|
3.4
|
13.3
|
1.0
|
CG
|
A:LEU198
|
3.8
|
19.1
|
1.0
|
CG1
|
A:VAL121
|
3.9
|
15.1
|
1.0
|
CG2
|
A:VAL207
|
4.0
|
17.4
|
1.0
|
C10
|
A:J8Q302
|
4.0
|
21.9
|
1.0
|
C12
|
A:J8Q302
|
4.0
|
17.9
|
1.0
|
CD1
|
A:LEU141
|
4.1
|
14.9
|
1.0
|
CG2
|
A:VAL121
|
4.2
|
14.3
|
1.0
|
CD2
|
A:LEU198
|
4.3
|
18.8
|
1.0
|
CA
|
A:LEU198
|
4.5
|
17.5
|
1.0
|
CG1
|
A:VAL207
|
4.5
|
15.2
|
1.0
|
C11
|
A:J8Q302
|
4.5
|
20.1
|
1.0
|
CB
|
A:LEU198
|
4.7
|
17.6
|
1.0
|
CD1
|
A:LEU198
|
4.7
|
19.1
|
1.0
|
CB
|
A:VAL121
|
4.7
|
14.8
|
1.0
|
N1
|
A:J8Q302
|
4.8
|
12.9
|
1.0
|
CB
|
A:VAL143
|
4.8
|
13.8
|
1.0
|
CB
|
A:LEU141
|
4.8
|
15.9
|
1.0
|
CB
|
A:VAL207
|
4.9
|
15.7
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 6qn0
Go back to
Chlorine Binding Sites List in 6qn0
Chlorine binding site 2 out
of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl302
b:18.1
occ:1.00
|
CL1
|
B:J8Q302
|
0.0
|
18.1
|
1.0
|
C8
|
B:J8Q302
|
1.8
|
17.4
|
1.0
|
C9
|
B:J8Q302
|
2.7
|
19.8
|
1.0
|
C7
|
B:J8Q302
|
2.9
|
16.3
|
1.0
|
O6
|
B:J8Q302
|
3.2
|
14.2
|
1.0
|
S4
|
B:J8Q302
|
3.3
|
15.9
|
1.0
|
CG2
|
B:VAL143
|
3.3
|
15.4
|
1.0
|
O5
|
B:J8Q302
|
3.4
|
12.8
|
1.0
|
CG2
|
B:VAL207
|
3.9
|
16.4
|
1.0
|
CD1
|
B:LEU141
|
3.9
|
20.9
|
1.0
|
CG1
|
B:VAL121
|
3.9
|
15.3
|
1.0
|
CG
|
B:LEU198
|
3.9
|
17.2
|
1.0
|
C10
|
B:J8Q302
|
4.0
|
21.2
|
1.0
|
C12
|
B:J8Q302
|
4.1
|
17.8
|
1.0
|
CG2
|
B:VAL121
|
4.3
|
14.9
|
1.0
|
CA
|
B:LEU198
|
4.5
|
14.7
|
1.0
|
C11
|
B:J8Q302
|
4.6
|
19.8
|
1.0
|
CD2
|
B:LEU198
|
4.6
|
18.6
|
1.0
|
CG1
|
B:VAL207
|
4.6
|
15.1
|
1.0
|
CB
|
B:LEU198
|
4.6
|
16.2
|
1.0
|
CD1
|
B:LEU198
|
4.7
|
16.8
|
1.0
|
CB
|
B:VAL121
|
4.7
|
14.7
|
1.0
|
CB
|
B:LEU141
|
4.7
|
18.6
|
1.0
|
CB
|
B:VAL143
|
4.8
|
15.3
|
1.0
|
CG
|
B:LEU141
|
4.8
|
19.1
|
1.0
|
N1
|
B:J8Q302
|
4.9
|
16.1
|
1.0
|
CB
|
B:VAL207
|
4.9
|
15.2
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 6qn0
Go back to
Chlorine Binding Sites List in 6qn0
Chlorine binding site 3 out
of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl302
b:18.4
occ:1.00
|
CL1
|
C:J8Q302
|
0.0
|
18.4
|
1.0
|
C8
|
C:J8Q302
|
1.8
|
17.5
|
1.0
|
C9
|
C:J8Q302
|
2.7
|
20.0
|
1.0
|
C7
|
C:J8Q302
|
2.8
|
16.7
|
1.0
|
O6
|
C:J8Q302
|
3.1
|
13.2
|
1.0
|
S4
|
C:J8Q302
|
3.2
|
15.4
|
1.0
|
O5
|
C:J8Q302
|
3.2
|
13.9
|
1.0
|
CG2
|
C:VAL143
|
3.3
|
18.4
|
1.0
|
CG1
|
C:VAL121
|
3.9
|
19.3
|
1.0
|
CG
|
C:LEU198
|
3.9
|
17.2
|
1.0
|
CG2
|
C:VAL207
|
4.0
|
19.5
|
1.0
|
CG2
|
C:VAL121
|
4.0
|
18.7
|
1.0
|
C10
|
C:J8Q302
|
4.0
|
20.8
|
1.0
|
C12
|
C:J8Q302
|
4.1
|
16.4
|
1.0
|
CD1
|
C:LEU141
|
4.1
|
14.2
|
1.0
|
CA
|
C:LEU198
|
4.5
|
16.0
|
1.0
|
CD2
|
C:LEU198
|
4.5
|
18.4
|
1.0
|
C11
|
C:J8Q302
|
4.6
|
19.2
|
1.0
|
CG1
|
C:VAL207
|
4.6
|
18.0
|
1.0
|
CB
|
C:VAL121
|
4.6
|
17.5
|
1.0
|
CD1
|
C:LEU198
|
4.6
|
17.1
|
1.0
|
CB
|
C:LEU198
|
4.7
|
16.2
|
1.0
|
CB
|
C:VAL143
|
4.7
|
15.8
|
1.0
|
N1
|
C:J8Q302
|
4.8
|
15.8
|
1.0
|
CB
|
C:LEU141
|
4.9
|
14.9
|
1.0
|
CB
|
C:VAL207
|
4.9
|
17.8
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 6qn0
Go back to
Chlorine Binding Sites List in 6qn0
Chlorine binding site 4 out
of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl302
b:17.5
occ:1.00
|
CL1
|
D:J8Q302
|
0.0
|
17.5
|
1.0
|
C8
|
D:J8Q302
|
1.7
|
17.7
|
1.0
|
C9
|
D:J8Q302
|
2.7
|
19.0
|
1.0
|
C7
|
D:J8Q302
|
2.8
|
17.4
|
1.0
|
O5
|
D:J8Q302
|
3.1
|
16.4
|
1.0
|
S4
|
D:J8Q302
|
3.2
|
17.1
|
1.0
|
O6
|
D:J8Q302
|
3.3
|
17.0
|
1.0
|
CG2
|
D:VAL143
|
3.3
|
16.1
|
1.0
|
CG
|
D:LEU198
|
3.8
|
16.2
|
1.0
|
CG2
|
D:VAL207
|
3.9
|
12.8
|
1.0
|
C10
|
D:J8Q302
|
4.0
|
21.2
|
1.0
|
CD1
|
D:LEU141
|
4.0
|
20.1
|
1.0
|
C12
|
D:J8Q302
|
4.0
|
18.2
|
1.0
|
CG1
|
D:VAL121
|
4.1
|
17.9
|
1.0
|
CG2
|
D:VAL121
|
4.3
|
18.3
|
1.0
|
CD2
|
D:LEU198
|
4.4
|
17.1
|
1.0
|
CD1
|
D:LEU198
|
4.5
|
16.3
|
1.0
|
CA
|
D:LEU198
|
4.5
|
14.6
|
1.0
|
C11
|
D:J8Q302
|
4.5
|
20.2
|
1.0
|
CB
|
D:LEU198
|
4.6
|
16.4
|
1.0
|
CG1
|
D:VAL207
|
4.6
|
12.9
|
1.0
|
CB
|
D:LEU141
|
4.8
|
19.4
|
1.0
|
CB
|
D:VAL121
|
4.8
|
17.5
|
1.0
|
CB
|
D:VAL143
|
4.8
|
15.5
|
1.0
|
N1
|
D:J8Q302
|
4.8
|
19.8
|
1.0
|
CG
|
D:LEU141
|
4.9
|
19.3
|
1.0
|
CB
|
D:VAL207
|
4.9
|
12.7
|
1.0
|
|
Reference:
E.Dvinskis,
J.Leitans,
K.Tars.
Three Dimensional Structure of Human Carbonic Anhydrase XII in Complex with Benzenesulfonamide To Be Published.
Page generated: Mon Jul 29 14:02:35 2024
|