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Mercury in PDB 6i1u: Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide

Enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide, PDB code: 6i1u was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.86 / 1.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.284, 41.429, 72.214, 90.00, 104.50, 90.00
R / Rfree (%) 11.6 / 13.3

Other elements in 6i1u:

The structure of Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide (pdb code 6i1u). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide, PDB code: 6i1u:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 6i1u

Go back to Mercury Binding Sites List in 6i1u
Mercury binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg302

b:11.4
occ:0.79
HG A:MBO302 0.0 11.4 0.8
HG A:HG304 1.3 8.6 0.2
CE1 A:MBO302 2.0 11.6 0.8
HB3 A:CYS206 2.3 10.1 0.2
SG A:CYS206 2.4 10.0 0.8
O A:HOH546 2.9 18.0 1.0
O A:GLN137 2.9 8.9 1.0
CE6 A:MBO302 3.0 12.3 0.8
CE2 A:MBO302 3.0 12.9 0.8
O A:GLU205 3.0 9.4 1.0
CB A:CYS206 3.1 8.4 0.2
HA A:CYS206 3.1 8.4 0.8
HA A:PRO138 3.3 11.7 0.5
HA A:CYS206 3.3 9.6 0.2
HA A:PRO138 3.3 11.4 0.5
C A:GLN137 3.3 8.7 1.0
C A:GLU205 3.4 7.9 1.0
CB A:CYS206 3.4 8.4 0.8
SG A:CYS206 3.5 7.8 0.2
CA A:CYS206 3.5 8.0 0.2
CA A:CYS206 3.6 7.0 0.8
H A:GLN137 3.6 11.2 0.5
N A:CYS206 3.7 7.8 0.2
HB3 A:CYS206 3.7 10.1 0.8
N A:CYS206 3.7 7.0 0.8
H A:GLN137 3.7 11.2 0.6
N A:GLN137 3.8 9.3 1.0
O A:HOH555 3.8 16.3 1.0
N A:PRO138 3.9 9.1 0.5
N A:PRO138 3.9 9.2 0.5
HB2 A:CYS206 3.9 10.1 0.2
H A:GLU205 4.0 9.3 1.0
CA A:PRO138 4.0 9.8 0.5
CA A:PRO138 4.0 9.5 0.5
CA A:GLN137 4.1 9.1 1.0
C A:GLN136 4.1 10.4 0.6
HB3 A:LEU204 4.2 10.7 1.0
O A:VAL135 4.2 12.6 1.0
N A:GLU205 4.2 7.7 1.0
C A:GLN136 4.2 10.7 0.5
H A:CYS206 4.3 9.4 0.2
HB2 A:CYS206 4.3 10.1 0.8
HA A:GLN136 4.3 13.4 0.5
CE5 A:MBO302 4.3 14.0 0.8
CE3 A:MBO302 4.3 13.5 0.8
CA A:GLU205 4.3 7.9 1.0
HA A:GLN136 4.4 13.3 0.6
H A:CYS206 4.4 8.4 0.8
HA A:GLN137 4.4 10.9 1.0
HB2 A:GLU205 4.5 9.9 1.0
O A:GLN136 4.5 10.5 0.6
C A:VAL135 4.6 10.3 1.0
HD3 A:PRO138 4.6 12.2 0.5
HA A:VAL135 4.7 12.4 1.0
CA A:GLN136 4.7 11.1 0.6
HB3 A:PRO138 4.7 13.8 0.5
CA A:GLN136 4.7 11.2 0.5
HD3 A:PRO138 4.7 12.8 0.5
O A:GLN136 4.8 10.9 0.5
CD A:PRO138 4.8 10.1 0.5
C A:PRO138 4.9 8.6 0.5
N A:GLN136 4.9 10.3 0.6
CE4 A:MBO302 4.9 13.8 0.8
HG3 A:PRO138 4.9 13.0 0.5
N A:GLN136 4.9 10.5 0.5
CD A:PRO138 4.9 10.7 0.5
CB A:GLU205 4.9 8.2 1.0
C A:LEU204 5.0 7.4 1.0
CB A:PRO138 5.0 11.5 0.5
C A:PRO138 5.0 8.6 0.5
C A:CYS206 5.0 6.8 0.8

Mercury binding site 2 out of 2 in 6i1u

Go back to Mercury Binding Sites List in 6i1u
Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg304

b:8.6
occ:0.21
HG A:MBO302 1.3 11.4 0.8
SG A:CYS206 1.3 10.0 0.8
HB3 A:CYS206 2.1 10.1 0.2
SG A:CYS206 2.4 7.8 0.2
O A:HOH546 2.5 18.0 1.0
CB A:CYS206 2.6 8.4 0.2
CB A:CYS206 2.9 8.4 0.8
O A:VAL135 3.1 12.6 1.0
HB3 A:CYS206 3.1 10.1 0.8
O A:GLN137 3.2 8.9 1.0
CE1 A:MBO302 3.2 11.6 0.8
HB3 A:LEU204 3.3 10.7 1.0
H A:GLN137 3.3 11.2 0.5
HA A:CYS206 3.3 8.4 0.8
HB2 A:CYS206 3.4 10.1 0.2
H A:GLN137 3.4 11.2 0.6
CA A:CYS206 3.5 7.0 0.8
C A:VAL135 3.5 10.3 1.0
CA A:CYS206 3.5 8.0 0.2
HA A:VAL135 3.5 12.4 1.0
HB2 A:CYS206 3.6 10.1 0.8
HA A:CYS206 3.6 9.6 0.2
N A:CYS206 3.6 7.8 0.2
N A:GLN137 3.7 9.3 1.0
N A:CYS206 3.7 7.0 0.8
C A:GLU205 3.8 7.9 1.0
O A:GLU205 3.8 9.4 1.0
HA A:GLN136 3.8 13.4 0.5
HA A:GLN136 3.9 13.3 0.6
C A:GLN137 3.9 8.7 1.0
O A:HOH555 3.9 16.3 1.0
H A:GLU205 3.9 9.3 1.0
C A:GLN136 4.0 10.4 0.6
H A:CYS206 4.0 9.4 0.2
CE2 A:MBO302 4.0 12.9 0.8
CA A:VAL135 4.1 10.4 1.0
N A:GLN136 4.1 10.3 0.6
N A:GLN136 4.1 10.5 0.5
N A:GLU205 4.1 7.7 1.0
C A:GLN136 4.1 10.7 0.5
CB A:LEU204 4.2 8.9 1.0
CA A:GLN136 4.2 11.1 0.6
H A:CYS206 4.2 8.4 0.8
CA A:GLN136 4.2 11.2 0.5
CE6 A:MBO302 4.3 12.3 0.8
HA A:PRO138 4.3 11.7 0.5
HB A:VAL135 4.3 14.0 1.0
HB2 A:LEU204 4.4 10.7 1.0
HA A:PRO138 4.4 11.4 0.5
HD13 A:LEU204 4.4 15.4 1.0
CA A:GLN137 4.4 9.1 1.0
C A:LEU204 4.5 7.4 1.0
CA A:GLU205 4.6 7.9 1.0
O A:ALA134 4.6 9.1 1.0
HD22 A:LEU204 4.6 17.1 1.0
N A:PRO138 4.7 9.1 0.5
O A:GLN136 4.7 10.5 0.6
N A:PRO138 4.7 9.2 0.5
H A:GLN136 4.8 12.4 0.6
H A:GLN136 4.8 12.6 0.5
CB A:VAL135 4.8 11.7 1.0
O A:HOH413 4.8 30.5 1.0
HA A:GLN137 4.9 10.9 1.0
CA A:LEU204 4.9 8.1 1.0
C A:CYS206 4.9 7.6 0.2
C A:CYS206 4.9 6.8 0.8
CA A:PRO138 5.0 9.8 0.5
O A:GLN136 5.0 10.9 0.5
CA A:PRO138 5.0 9.5 0.5

Reference:

S.Gloeckner, A.Heine, G.Klebe. Human Carbonic Anhydrase II in Complex with 4-Ethoxybenzenesulfonamide To Be Published.
Page generated: Sun Aug 11 07:22:05 2024

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