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Mercury in PDB 6hr3: Human Carbonic Anhydrase II in Complex with 4-Propylbenzenesulfonamide

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

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

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 4-Propylbenzenesulfonamide, PDB code: 6hr3 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) 34.98 / 1.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.270, 41.519, 72.293, 90.00, 104.59, 90.00
R / Rfree (%) 12.9 / 14.5

Other elements in 6hr3:

The structure of Human Carbonic Anhydrase II in Complex with 4-Propylbenzenesulfonamide 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-Propylbenzenesulfonamide (pdb code 6hr3). 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-Propylbenzenesulfonamide, PDB code: 6hr3:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 6hr3

Go back to Mercury Binding Sites List in 6hr3
Mercury binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Propylbenzenesulfonamide


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-Propylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg303

b:10.8
occ:0.70
HG A:MBO303 0.0 10.8 0.7
HG A:HG304 1.3 13.4 0.3
CE1 A:MBO303 2.1 11.1 0.7
HB3 A:CYS206 2.3 11.1 0.1
HB3 A:CYS206 2.3 10.5 0.2
SG A:CYS206 2.4 9.2 0.7
O A:HOH533 2.9 19.6 1.0
O A:GLN137 3.0 9.9 1.0
CB A:CYS206 3.0 8.7 0.2
CE6 A:MBO303 3.0 12.1 0.7
O A:GLU205 3.0 9.9 1.0
HA A:CYS206 3.0 9.1 0.7
CE2 A:MBO303 3.1 12.6 0.7
HA A:CYS206 3.1 10.0 0.1
CB A:CYS206 3.2 9.3 0.1
HA A:PRO138 3.2 12.5 0.5
HA A:CYS206 3.2 9.9 0.2
HA A:PRO138 3.3 12.2 0.5
C A:GLN137 3.4 9.4 1.0
SG A:CYS206 3.4 8.8 0.2
C A:GLU205 3.4 8.3 1.0
CB A:CYS206 3.4 8.6 0.7
CA A:CYS206 3.5 8.3 0.2
CA A:CYS206 3.5 8.3 0.1
CA A:CYS206 3.5 7.6 0.7
HB2 A:CYS206 3.6 11.1 0.1
N A:CYS206 3.6 8.3 0.2
HB3 A:CYS206 3.6 10.4 0.7
N A:CYS206 3.7 8.2 0.1
H A:GLN137 3.7 12.4 0.5
N A:CYS206 3.7 7.8 0.7
O A:HOH565 3.8 16.9 1.0
H A:GLN137 3.8 12.4 0.5
N A:GLN137 3.8 10.3 1.0
HB2 A:CYS206 3.9 10.5 0.2
N A:PRO138 3.9 9.6 0.5
N A:PRO138 3.9 9.8 0.5
H A:GLU205 4.0 10.1 1.0
CA A:PRO138 4.0 10.4 0.5
CA A:PRO138 4.0 10.2 0.5
C A:GLN136 4.1 11.5 0.5
CA A:GLN137 4.1 9.7 1.0
HB3 A:LEU204 4.2 11.5 1.0
O A:VAL135 4.2 13.7 1.0
N A:GLU205 4.2 8.4 1.0
C A:GLN136 4.2 11.2 0.5
H A:CYS206 4.2 10.0 0.2
HB2 A:CYS206 4.3 10.4 0.7
H A:CYS206 4.3 9.9 0.1
HA A:GLN136 4.4 14.0 0.5
CA A:GLU205 4.4 8.2 1.0
HA A:GLN136 4.4 14.3 0.5
H A:CYS206 4.4 9.4 0.7
CE5 A:MBO303 4.4 12.3 0.7
CE3 A:MBO303 4.4 12.6 0.7
O A:HOH612 4.4 45.9 1.0
HA A:GLN137 4.4 11.6 1.0
O A:GLN136 4.5 12.1 0.5
SG A:CYS206 4.5 10.6 0.1
HB2 A:GLU205 4.5 10.4 1.0
C A:VAL135 4.6 10.9 1.0
HD3 A:PRO138 4.6 12.7 0.5
HB3 A:PRO138 4.7 14.1 0.5
HA A:VAL135 4.7 13.8 1.0
CA A:GLN136 4.7 11.9 0.5
CA A:GLN136 4.7 11.7 0.5
O A:GLN136 4.8 11.6 0.5
HD3 A:PRO138 4.8 13.4 0.5
CD A:PRO138 4.8 10.6 0.5
C A:PRO138 4.8 9.1 0.5
N A:GLN136 4.9 11.5 0.5
O A:HOH613 4.9 28.7 1.0
N A:GLN136 4.9 11.4 0.5
CE4 A:MBO303 4.9 12.2 0.7
HG3 A:PRO138 5.0 13.4 0.5
CD A:PRO138 5.0 11.2 0.5
C A:CYS206 5.0 7.8 0.1
CB A:PRO138 5.0 11.7 0.5
C A:CYS206 5.0 7.8 0.2
CB A:GLU205 5.0 8.7 1.0
C A:PRO138 5.0 9.6 0.5
C A:CYS206 5.0 7.7 0.7
C A:LEU204 5.0 7.9 1.0

Mercury binding site 2 out of 2 in 6hr3

Go back to Mercury Binding Sites List in 6hr3
Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Propylbenzenesulfonamide


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-Propylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg304

b:13.4
occ:0.30
HG A:MBO303 1.3 10.8 0.7
SG A:CYS206 1.3 9.2 0.7
HB3 A:CYS206 1.7 11.1 0.1
HB3 A:CYS206 2.1 10.5 0.2
SG A:CYS206 2.3 8.8 0.2
O A:HOH533 2.5 19.6 1.0
CB A:CYS206 2.6 8.7 0.2
CB A:CYS206 2.7 9.3 0.1
CB A:CYS206 2.9 8.6 0.7
HB2 A:CYS206 3.1 11.1 0.1
HB3 A:CYS206 3.1 10.4 0.7
O A:VAL135 3.1 13.7 1.0
HB3 A:LEU204 3.3 11.5 1.0
O A:GLN137 3.3 9.9 1.0
CE1 A:MBO303 3.3 11.1 0.7
HA A:CYS206 3.3 9.1 0.7
HB2 A:CYS206 3.4 10.5 0.2
H A:GLN137 3.4 12.4 0.5
HA A:CYS206 3.5 10.0 0.1
CA A:CYS206 3.5 8.3 0.1
CA A:CYS206 3.5 8.3 0.2
CA A:CYS206 3.5 7.6 0.7
H A:GLN137 3.5 12.4 0.5
HB2 A:CYS206 3.6 10.4 0.7
C A:VAL135 3.6 10.9 1.0
HA A:CYS206 3.6 9.9 0.2
HA A:VAL135 3.6 13.8 1.0
N A:CYS206 3.6 8.3 0.2
SG A:CYS206 3.6 10.6 0.1
N A:CYS206 3.7 8.2 0.1
N A:CYS206 3.7 7.8 0.7
N A:GLN137 3.7 10.3 1.0
C A:GLU205 3.8 8.3 1.0
O A:GLU205 3.8 9.9 1.0
O A:HOH565 3.8 16.9 1.0
HA A:GLN136 3.9 14.0 0.5
HA A:GLN136 3.9 14.3 0.5
C A:GLN137 3.9 9.4 1.0
H A:GLU205 3.9 10.1 1.0
H A:CYS206 4.0 10.0 0.2
C A:GLN136 4.1 11.5 0.5
CE2 A:MBO303 4.1 12.6 0.7
H A:CYS206 4.1 9.9 0.1
N A:GLU205 4.1 8.4 1.0
CA A:VAL135 4.2 11.5 1.0
N A:GLN136 4.2 11.5 0.5
C A:GLN136 4.2 11.2 0.5
N A:GLN136 4.2 11.4 0.5
CB A:LEU204 4.2 9.6 1.0
H A:CYS206 4.2 9.4 0.7
CA A:GLN136 4.2 11.9 0.5
HA A:PRO138 4.3 12.5 0.5
CA A:GLN136 4.3 11.7 0.5
CE6 A:MBO303 4.3 12.1 0.7
HA A:PRO138 4.4 12.2 0.5
HB2 A:LEU204 4.4 11.5 1.0
HB A:VAL135 4.4 16.0 1.0
HD13 A:LEU204 4.4 16.1 1.0
CA A:GLN137 4.4 9.7 1.0
C A:LEU204 4.5 7.9 1.0
CA A:GLU205 4.6 8.2 1.0
O A:HOH612 4.6 45.9 1.0
HD22 A:LEU204 4.6 18.1 1.0
O A:HOH540 4.7 42.0 1.0
O A:ALA134 4.7 10.2 1.0
O A:GLN136 4.7 12.1 0.5
N A:PRO138 4.7 9.6 0.5
N A:PRO138 4.8 9.8 0.5
H A:GLN136 4.8 13.8 0.5
H A:GLN136 4.8 13.7 0.5
CB A:VAL135 4.9 13.4 1.0
C A:CYS206 4.9 7.8 0.2
CA A:LEU204 4.9 8.4 1.0
C A:CYS206 4.9 7.8 0.1
HA A:GLN137 4.9 11.6 1.0
C A:CYS206 4.9 7.7 0.7
O A:GLN136 5.0 11.6 0.5
CA A:PRO138 5.0 10.4 0.5
CA A:PRO138 5.0 10.2 0.5

Reference:

S.Gloeckner, A.Heine, G.Klebe. Human Carbonic Anhydrase II in Complex with 4-Propylbenzenesulfonamide To Be Published.
Page generated: Sun Dec 13 19:15:09 2020

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