Zinc in PDB 7agn: Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide
Enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide
All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide:
4.2.1.1;
Protein crystallography data
The structure of Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide, PDB code: 7agn
was solved by
V.Paketuryte,
A.Smirnov,
E.Manakova,
S.Grazulis,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
69.65 /
1.15
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
73.888,
41.141,
84.258,
90,
109.51,
90
|
R / Rfree (%)
|
14.7 /
18.6
|
Other elements in 7agn:
The structure of Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide also contains other interesting chemical elements:
Zinc Binding Sites:
The binding sites of Zinc atom in the Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide
(pdb code 7agn). This binding sites where shown within
5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the
Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide, PDB code: 7agn:
Jump to Zinc binding site number:
1;
2;
3;
4;
Zinc binding site 1 out
of 4 in 7agn
Go back to
Zinc Binding Sites List in 7agn
Zinc binding site 1 out
of 4 in the Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide
 Mono view
 Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 1 of Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn301
b:8.2
occ:1.00
|
N1
|
A:RAK302
|
1.9
|
10.2
|
1.0
|
NE2
|
A:HIS94
|
2.0
|
8.5
|
1.0
|
NE2
|
A:HIS96
|
2.0
|
8.6
|
1.0
|
ND1
|
A:HIS119
|
2.1
|
7.2
|
1.0
|
CE1
|
A:HIS119
|
2.9
|
8.2
|
1.0
|
C5
|
A:RAK302
|
3.0
|
11.4
|
1.0
|
O4
|
A:RAK302
|
3.0
|
11.3
|
1.0
|
CD2
|
A:HIS96
|
3.0
|
8.1
|
1.0
|
CD2
|
A:HIS94
|
3.0
|
8.2
|
1.0
|
CE1
|
A:HIS94
|
3.0
|
9.0
|
1.0
|
S2
|
A:RAK302
|
3.0
|
10.6
|
1.0
|
CE1
|
A:HIS96
|
3.1
|
8.8
|
1.0
|
CG
|
A:HIS119
|
3.2
|
7.6
|
1.0
|
CB
|
A:HIS119
|
3.6
|
8.3
|
1.0
|
OG1
|
A:THR199
|
3.8
|
8.8
|
1.0
|
OE1
|
A:GLU106
|
4.0
|
9.7
|
1.0
|
C11
|
A:RAK302
|
4.0
|
10.5
|
1.0
|
NE2
|
A:HIS119
|
4.1
|
8.0
|
1.0
|
ND1
|
A:HIS94
|
4.1
|
9.1
|
1.0
|
CG
|
A:HIS96
|
4.2
|
8.3
|
1.0
|
ND1
|
A:HIS96
|
4.2
|
8.7
|
1.0
|
CG
|
A:HIS94
|
4.2
|
8.9
|
1.0
|
CD2
|
A:HIS119
|
4.2
|
7.9
|
1.0
|
O3
|
A:RAK302
|
4.3
|
11.9
|
1.0
|
F19
|
A:RAK302
|
4.3
|
17.5
|
1.0
|
C10
|
A:RAK302
|
4.5
|
13.6
|
1.0
|
C6
|
A:RAK302
|
4.9
|
13.5
|
1.0
|
O
|
A:HOH615
|
4.9
|
19.2
|
1.0
|
CD
|
A:GLU106
|
4.9
|
9.2
|
1.0
|
|
Zinc binding site 2 out
of 4 in 7agn
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Zinc Binding Sites List in 7agn
Zinc binding site 2 out
of 4 in the Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide
 Mono view
 Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 2 of Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn301
b:7.4
occ:1.00
|
N1
|
B:RAK302
|
1.9
|
8.6
|
1.0
|
NE2
|
B:HIS96
|
2.0
|
7.8
|
1.0
|
NE2
|
B:HIS94
|
2.0
|
7.8
|
1.0
|
ND1
|
B:HIS119
|
2.1
|
6.6
|
1.0
|
O4
|
B:RAK302
|
3.0
|
10.7
|
1.0
|
CE1
|
B:HIS119
|
3.0
|
7.3
|
1.0
|
C5
|
B:RAK302
|
3.0
|
12.1
|
1.0
|
CD2
|
B:HIS96
|
3.0
|
7.7
|
1.0
|
CD2
|
B:HIS94
|
3.0
|
7.5
|
1.0
|
CE1
|
B:HIS96
|
3.0
|
8.3
|
1.0
|
S2
|
B:RAK302
|
3.0
|
9.6
|
1.0
|
CE1
|
B:HIS94
|
3.0
|
8.0
|
1.0
|
CG
|
B:HIS119
|
3.2
|
6.8
|
1.0
|
CB
|
B:HIS119
|
3.6
|
6.9
|
1.0
|
OG1
|
B:THR199
|
3.8
|
8.0
|
1.0
|
OE1
|
B:GLU106
|
4.0
|
8.4
|
1.0
|
C11
|
B:RAK302
|
4.0
|
11.2
|
1.0
|
ND1
|
B:HIS96
|
4.1
|
8.9
|
1.0
|
NE2
|
B:HIS119
|
4.1
|
7.9
|
1.0
|
CG
|
B:HIS96
|
4.2
|
7.9
|
1.0
|
ND1
|
B:HIS94
|
4.2
|
8.2
|
1.0
|
CG
|
B:HIS94
|
4.2
|
7.7
|
1.0
|
CD2
|
B:HIS119
|
4.2
|
7.1
|
1.0
|
O3
|
B:RAK302
|
4.2
|
10.7
|
1.0
|
F19
|
B:RAK302
|
4.3
|
16.2
|
1.0
|
C10
|
B:RAK302
|
4.5
|
12.3
|
1.0
|
O
|
B:HOH614
|
4.9
|
18.2
|
1.0
|
C6
|
B:RAK302
|
4.9
|
11.9
|
1.0
|
CD
|
B:GLU106
|
4.9
|
8.1
|
1.0
|
|
Zinc binding site 3 out
of 4 in 7agn
Go back to
Zinc Binding Sites List in 7agn
Zinc binding site 3 out
of 4 in the Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide
 Mono view
 Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 3 of Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Zn301
b:7.3
occ:1.00
|
NE2
|
C:HIS94
|
2.0
|
7.4
|
1.0
|
N1
|
C:RAK302
|
2.0
|
8.8
|
1.0
|
NE2
|
C:HIS96
|
2.0
|
7.8
|
1.0
|
ND1
|
C:HIS119
|
2.1
|
6.3
|
1.0
|
O4
|
C:RAK302
|
2.9
|
10.4
|
1.0
|
CE1
|
C:HIS119
|
3.0
|
7.5
|
1.0
|
CD2
|
C:HIS96
|
3.0
|
7.3
|
1.0
|
CD2
|
C:HIS94
|
3.0
|
6.5
|
1.0
|
CE1
|
C:HIS94
|
3.0
|
7.2
|
1.0
|
CE1
|
C:HIS96
|
3.0
|
8.2
|
1.0
|
S2
|
C:RAK302
|
3.0
|
9.8
|
1.0
|
C5
|
C:RAK302
|
3.0
|
12.3
|
1.0
|
CG
|
C:HIS119
|
3.2
|
6.8
|
1.0
|
CB
|
C:HIS119
|
3.6
|
7.2
|
1.0
|
OG1
|
C:THR199
|
3.8
|
8.1
|
1.0
|
OE1
|
C:GLU106
|
4.0
|
8.2
|
1.0
|
C11
|
C:RAK302
|
4.0
|
10.9
|
1.0
|
NE2
|
C:HIS119
|
4.1
|
7.7
|
1.0
|
ND1
|
C:HIS94
|
4.1
|
7.8
|
1.0
|
ND1
|
C:HIS96
|
4.1
|
8.6
|
1.0
|
CG
|
C:HIS96
|
4.2
|
8.0
|
1.0
|
CG
|
C:HIS94
|
4.2
|
7.4
|
1.0
|
CD2
|
C:HIS119
|
4.2
|
7.6
|
1.0
|
O3
|
C:RAK302
|
4.2
|
10.9
|
1.0
|
F18
|
C:RAK302
|
4.3
|
14.9
|
1.0
|
C6
|
C:RAK302
|
4.5
|
11.9
|
1.0
|
O
|
C:HOH610
|
4.8
|
17.9
|
1.0
|
C10
|
C:RAK302
|
4.9
|
12.5
|
1.0
|
CD
|
C:GLU106
|
4.9
|
8.0
|
1.0
|
|
Zinc binding site 4 out
of 4 in 7agn
Go back to
Zinc Binding Sites List in 7agn
Zinc binding site 4 out
of 4 in the Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide
 Mono view
 Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 4 of Human Carbonic Anhydrase II in Complex with 4-(2-Aminoethylsulfanyl)- 2,3,5,6-Tetrafluoro-N-Methyl-Benzenesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Zn301
b:8.1
occ:1.00
|
N1
|
D:RAK302
|
1.9
|
9.4
|
1.0
|
NE2
|
D:HIS94
|
2.0
|
8.7
|
1.0
|
NE2
|
D:HIS96
|
2.0
|
8.5
|
1.0
|
ND1
|
D:HIS119
|
2.0
|
8.0
|
1.0
|
CE1
|
D:HIS119
|
2.9
|
8.0
|
1.0
|
CD2
|
D:HIS94
|
3.0
|
9.6
|
1.0
|
O4
|
D:RAK302
|
3.0
|
12.0
|
1.0
|
CD2
|
D:HIS96
|
3.0
|
8.4
|
1.0
|
C5
|
D:RAK302
|
3.0
|
11.9
|
1.0
|
CE1
|
D:HIS94
|
3.0
|
8.7
|
1.0
|
S2
|
D:RAK302
|
3.0
|
10.8
|
1.0
|
CE1
|
D:HIS96
|
3.1
|
8.5
|
1.0
|
CG
|
D:HIS119
|
3.1
|
7.1
|
1.0
|
CB
|
D:HIS119
|
3.6
|
8.0
|
1.0
|
OG1
|
D:THR199
|
3.8
|
8.9
|
1.0
|
OE1
|
D:GLU106
|
4.0
|
9.2
|
1.0
|
C11
|
D:RAK302
|
4.0
|
11.3
|
1.0
|
NE2
|
D:HIS119
|
4.1
|
7.7
|
1.0
|
CG
|
D:HIS94
|
4.1
|
8.4
|
1.0
|
ND1
|
D:HIS94
|
4.1
|
8.6
|
1.0
|
ND1
|
D:HIS96
|
4.2
|
9.0
|
1.0
|
CG
|
D:HIS96
|
4.2
|
7.9
|
1.0
|
O3
|
D:RAK302
|
4.2
|
11.5
|
1.0
|
CD2
|
D:HIS119
|
4.2
|
7.3
|
1.0
|
F18
|
D:RAK302
|
4.3
|
16.6
|
1.0
|
C6
|
D:RAK302
|
4.5
|
12.8
|
1.0
|
O
|
D:HOH586
|
4.9
|
18.8
|
1.0
|
CD
|
D:GLU106
|
4.9
|
8.7
|
1.0
|
C10
|
D:RAK302
|
4.9
|
15.2
|
1.0
|
|
Reference:
D.Baronas,
V.Dudutiene,
V.Paketuryte,
V.Kairys,
A.Smirnov,
V.Juozapaitiene,
A.Vaskevicius,
E.Manakova,
S.Grazulis,
A.Zubriene,
D.Matulis.
Structure and Mechanism of Secondary Sulfonamide Binding to Carbonic Anhydrases. Eur.Biophys.J. 2021.
ISSN: ISSN 0175-7571
PubMed: 34328515
DOI: 10.1007/S00249-021-01561-1
Page generated: Tue Oct 29 16:50:33 2024
|