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Mercury in PDB 6rh4: Human Carbonic Anhydrase II in Complex with 4-Nitrobenzenesulfonamide.

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

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

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 4-Nitrobenzenesulfonamide., PDB code: 6rh4 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) 41.04 / 0.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.438, 41.522, 72.273, 90.00, 104.74, 90.00
R / Rfree (%) 10.3 / 11.7

Other elements in 6rh4:

The structure of Human Carbonic Anhydrase II in Complex with 4-Nitrobenzenesulfonamide. 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-Nitrobenzenesulfonamide. (pdb code 6rh4). 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-Nitrobenzenesulfonamide., PDB code: 6rh4:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 6rh4

Go back to Mercury Binding Sites List in 6rh4
Mercury binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Nitrobenzenesulfonamide.


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-Nitrobenzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg302

b:11.7
occ:0.27
HG A:BE7303 1.3 7.1 0.7
SG A:CYS206 1.3 6.0 0.7
SG A:CYS206 2.3 9.6 0.3
O A:HOH546 2.5 16.3 1.0
HB3 A:CYS206 2.6 11.5 0.3
CB A:CYS206 2.8 5.4 0.7
CB A:CYS206 2.9 9.6 0.3
HB3 A:CYS206 3.0 6.5 0.7
O A:VAL135 3.1 9.5 1.0
O A:GLN137 3.3 6.6 1.0
HB3 A:LEU204 3.3 8.0 1.0
HA A:CYS206 3.4 5.8 0.7
C5 A:BE7303 3.4 7.2 0.7
HA A:CYS206 3.4 9.1 0.3
H A:GLN137 3.5 8.8 1.0
HB2 A:CYS206 3.5 6.5 0.7
CA A:CYS206 3.5 4.9 0.7
CA A:CYS206 3.5 7.6 0.3
C A:VAL135 3.5 8.1 1.0
HA A:VAL135 3.6 9.5 1.0
N A:CYS206 3.6 6.7 0.3
N A:GLN137 3.7 7.3 1.0
N A:CYS206 3.8 4.9 0.7
HB2 A:CYS206 3.8 11.5 0.3
C A:GLU205 3.8 5.5 1.0
O A:GLU205 3.8 6.8 1.0
O A:HOH569 3.8 11.9 1.0
HA A:GLN136 3.9 10.2 0.5
HA A:GLN136 3.9 9.9 0.6
C A:GLN137 3.9 6.4 1.0
H A:GLU205 4.0 6.4 1.0
H A:CYS206 4.0 8.1 0.3
C A:GLN136 4.1 7.7 0.6
C6 A:BE7303 4.1 8.4 0.7
CA A:VAL135 4.1 7.9 1.0
N A:GLN136 4.1 7.9 0.6
C A:GLN136 4.1 7.6 0.5
N A:GLN136 4.1 8.1 0.5
N A:GLU205 4.2 5.3 1.0
CA A:GLN136 4.2 8.2 0.6
CA A:GLN136 4.2 8.5 0.5
CB A:LEU204 4.2 6.7 1.0
HA A:PRO138 4.3 8.9 0.4
H A:CYS206 4.3 5.8 0.7
HA A:PRO138 4.3 8.4 0.6
C4 A:BE7303 4.3 8.5 0.7
HB A:VAL135 4.4 11.0 1.0
HD13 A:LEU204 4.4 12.1 1.0
CA A:GLN137 4.4 6.8 1.0
HB2 A:LEU204 4.5 8.0 1.0
C A:LEU204 4.6 5.4 1.0
CA A:GLU205 4.6 5.3 1.0
O A:ALA134 4.6 7.3 1.0
HD22 A:LEU204 4.7 12.8 1.0
N A:PRO138 4.7 6.3 0.6
O A:GLN136 4.7 8.7 0.6
N A:PRO138 4.7 6.7 0.4
O A:HOH615 4.8 33.0 1.0
H A:GLN136 4.8 9.5 0.6
H A:GLN136 4.8 9.8 0.5
CB A:VAL135 4.8 9.2 1.0
HA A:GLN137 4.9 8.2 1.0
O A:GLN136 4.9 8.2 0.5
C A:CYS206 4.9 5.1 0.7
CA A:LEU204 4.9 5.8 1.0
CA A:PRO138 5.0 7.4 0.4
C A:CYS206 5.0 6.2 0.3
CA A:PRO138 5.0 7.0 0.6

Mercury binding site 2 out of 2 in 6rh4

Go back to Mercury Binding Sites List in 6rh4
Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Nitrobenzenesulfonamide.


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

b:7.1
occ:0.73
HG A:BE7303 0.0 7.1 0.7
HG A:HG302 1.3 11.7 0.3
C5 A:BE7303 2.2 7.2 0.7
SG A:CYS206 2.3 6.0 0.7
O A:HOH546 3.0 16.3 1.0
HB3 A:CYS206 3.0 11.5 0.3
O A:GLN137 3.0 6.6 1.0
O A:GLU205 3.0 6.8 1.0
HA A:CYS206 3.1 5.8 0.7
C6 A:BE7303 3.1 8.4 0.7
C4 A:BE7303 3.1 8.5 0.7
HA A:CYS206 3.1 9.1 0.3
HA A:PRO138 3.2 8.9 0.4
HA A:PRO138 3.3 8.4 0.6
CB A:CYS206 3.3 5.4 0.7
SG A:CYS206 3.4 9.6 0.3
CB A:CYS206 3.4 9.6 0.3
C A:GLN137 3.4 6.4 1.0
C A:GLU205 3.4 5.5 1.0
HB3 A:CYS206 3.5 6.5 0.7
CA A:CYS206 3.5 7.6 0.3
CA A:CYS206 3.5 4.9 0.7
N A:CYS206 3.7 6.7 0.3
N A:CYS206 3.8 4.9 0.7
H A:GLN137 3.8 8.8 1.0
O A:HOH569 3.8 11.9 1.0
N A:GLN137 3.8 7.3 1.0
N A:PRO138 3.9 6.3 0.6
N A:PRO138 3.9 6.7 0.4
CA A:PRO138 4.0 7.4 0.4
CA A:PRO138 4.0 7.0 0.6
H A:GLU205 4.0 6.4 1.0
CA A:GLN137 4.1 6.8 1.0
C A:GLN136 4.2 7.7 0.6
HB2 A:CYS206 4.2 6.5 0.7
O A:VAL135 4.2 9.5 1.0
C A:GLN136 4.2 7.6 0.5
HB3 A:LEU204 4.2 8.0 1.0
H A:CYS206 4.3 8.1 0.3
N A:GLU205 4.3 5.3 1.0
HB2 A:CYS206 4.3 11.5 0.3
HA A:GLN136 4.4 10.2 0.5
C7 A:BE7303 4.4 8.6 0.7
CA A:GLU205 4.4 5.3 1.0
HA A:GLN136 4.4 9.9 0.6
C3 A:BE7303 4.4 8.7 0.7
HA A:GLN137 4.4 8.2 1.0
H A:CYS206 4.5 5.8 0.7
HB2 A:GLU205 4.5 7.2 1.0
O A:GLN136 4.6 8.7 0.6
C A:VAL135 4.6 8.1 1.0
HD3 A:PRO138 4.7 8.3 0.6
HA A:VAL135 4.7 9.5 1.0
CA A:GLN136 4.7 8.2 0.6
HB3 A:PRO138 4.7 10.4 0.4
O A:HOH615 4.7 33.0 1.0
CA A:GLN136 4.7 8.5 0.5
O A:GLN136 4.8 8.2 0.5
CD A:PRO138 4.8 6.9 0.6
C A:PRO138 4.8 6.5 0.6
HD3 A:PRO138 4.8 8.7 0.4
O A:HOH610 4.8 25.3 1.0
HG3 A:PRO138 4.8 9.1 0.6
C2 A:BE7303 4.9 8.2 0.7
N A:GLN136 4.9 7.9 0.6
N A:GLN136 4.9 8.1 0.5
C A:PRO138 4.9 6.7 0.4
CB A:GLU205 5.0 6.0 1.0
C A:CYS206 5.0 5.1 0.7
CB A:PRO138 5.0 8.7 0.4
CD A:PRO138 5.0 7.2 0.4
C A:CYS206 5.0 6.2 0.3

Reference:

S.Glockner, K.Ngo, B.Wagner, A.Heine, G.Klebe. The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32230853
DOI: 10.3390/BIOM10040509
Page generated: Sun Dec 13 19:15:33 2020

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