Mercury in PDB 6sdj: Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol, PDB code: 6sdj 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)	35.44 / 1.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.359, 41.103, 72.174, 90.00, 104.19, 90.00
R / Rfree (%)	12.8 / 14

The structure of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Mercury atom in the Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol (pdb code 6sdj). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 4 binding sites of Mercury where determined in the Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol, PDB code: 6sdj:
Jump to Mercury binding site number: 1; 2; 3; 4;

Mercury binding site 1 out of 4 in the Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol


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 (R)-1-Aminopropan-2-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg303 b:9.2 occ:0.25 HG A:BE7306 1.2 10.3 0.5 SG A:CYS206 1.4 10.8 0.7 HB3 A:CYS206 1.7 13.4 0.1 HB3 A:CYS206 2.0 11.6 0.2 SG A:CYS206 2.5 8.9 0.2 CB A:CYS206 2.6 9.6 0.2 CB A:CYS206 2.7 11.2 0.1 CB A:CYS206 2.9 8.7 0.7 O A:GLN137 3.1 9.0 0.7 O A:VAL135 3.1 13.8 1.0 HB2 A:CYS206 3.1 13.4 0.1 HB3 A:CYS206 3.1 10.4 0.7 H A:GLN137 3.2 13.9 0.3 HB3 A:LEU204 3.2 13.0 1.0 HA A:CYS206 3.3 9.0 0.7 H A:GLN137 3.3 12.8 0.7 HB2 A:CYS206 3.3 11.6 0.2 C5 A:BE7306 3.4 11.4 0.5 HA A:CYS206 3.5 11.8 0.1 O A:GLN137 3.5 10.0 0.3 CA A:CYS206 3.5 7.5 0.7 CA A:CYS206 3.5 9.8 0.1 CA A:CYS206 3.5 9.2 0.2 C A:VAL135 3.5 11.8 1.0 HA A:VAL135 3.6 13.2 1.0 HA A:CYS206 3.6 11.1 0.2 N A:GLN137 3.6 11.6 0.3 HB2 A:CYS206 3.6 10.4 0.7 SG A:CYS206 3.6 12.0 0.1 N A:CYS206 3.6 8.9 0.2 HG A:CYS206 3.6 14.4 0.1 N A:GLN137 3.6 10.7 0.7 N A:CYS206 3.7 9.2 0.1 N A:CYS206 3.7 7.3 0.7 C A:GLU205 3.8 8.6 1.0 C A:GLN137 3.8 9.5 0.7 O A:GLU205 3.8 10.8 1.0 O A:HOH530 3.9 17.6 1.0 HA A:GLN136 3.9 14.9 0.3 H A:GLU205 3.9 10.2 1.0 C A:GLN137 3.9 10.6 0.3 HA A:GLN136 4.0 14.9 0.7 H A:CYS206 4.0 10.7 0.2 C A:GLN136 4.1 12.1 0.3 C6 A:BE7306 4.1 12.6 0.5 C A:GLN136 4.1 11.7 0.7 CB A:LEU204 4.1 10.8 1.0 N A:GLU205 4.1 8.5 1.0 CA A:VAL135 4.1 11.0 1.0 H A:CYS206 4.1 11.0 0.1 N A:GLN136 4.2 11.8 0.3 N A:GLN136 4.2 11.4 0.7 H A:CYS206 4.2 8.7 0.7 HB2 A:LEU204 4.2 13.0 1.0 HA A:PRO138 4.3 13.2 1.0 CA A:GLN136 4.3 12.4 0.3 C4 A:BE7306 4.3 11.8 0.5 CA A:GLN136 4.3 12.5 0.7 CA A:GLN137 4.3 10.0 0.7 HB A:VAL135 4.3 14.4 1.0 CA A:GLN137 4.4 11.5 0.3 HD13 A:LEU204 4.4 17.1 1.0 C A:LEU204 4.5 8.3 1.0 CA A:GLU205 4.6 8.7 1.0 O A:ALA134 4.6 10.0 1.0 N A:PRO138 4.7 10.2 1.0 HD22 A:LEU204 4.7 17.6 1.0 HA A:GLN137 4.8 13.8 0.3 HA A:GLN137 4.8 12.0 0.7 CB A:VAL135 4.8 12.0 1.0 H A:GLN136 4.8 14.2 0.3 O A:GLN136 4.9 12.7 0.3 CA A:LEU204 4.9 9.2 1.0 O A:GLN136 4.9 12.9 0.7 H A:GLN136 4.9 13.7 0.7 C A:CYS206 4.9 8.6 0.2 C A:CYS206 4.9 8.8 0.1 C A:CYS206 4.9 7.1 0.7 CA A:PRO138 4.9 11.0 1.0

Mercury binding site 2 out of 4 in the Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol


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 (R)-1-Aminopropan-2-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg304 b:10.8 occ:0.32 ND1 A:HIS64 2.1 14.7 1.0 O A:HOH401 2.3 22.9 1.0 O A:HOH544 2.8 24.1 1.0 O A:ASN62 2.9 11.3 1.0 CE1 A:HIS64 3.0 15.3 1.0 HE1 A:HIS64 3.1 18.4 1.0 HB3 A:HIS64 3.2 14.0 1.0 CG A:HIS64 3.2 13.2 1.0 HA3 A:GLY63 3.5 12.7 1.0 HE2 A:HIS4 3.5 37.5 1.0 N A:HIS64 3.6 9.4 1.0 H A:HIS64 3.6 11.3 1.0 C A:GLY63 3.6 10.1 1.0 CB A:HIS64 3.6 11.7 1.0 C A:ASN62 3.9 10.0 1.0 HZ2 A:TRP5 4.0 16.6 1.0 CA A:GLY63 4.0 10.6 1.0 O A:GLY63 4.1 10.8 1.0 NE2 A:HIS64 4.2 15.6 1.0 CA A:HIS64 4.2 9.5 1.0 CZ2 A:TRP5 4.2 13.8 1.0 NE2 A:HIS4 4.3 31.2 1.0 CD2 A:HIS64 4.3 14.0 1.0 N A:GLY63 4.4 9.9 1.0 OD1 A:ASN62 4.4 9.4 1.0 HB2 A:ASN62 4.5 12.1 1.0 HB2 A:HIS64 4.5 14.0 1.0 HA A:HIS64 4.6 11.4 1.0 CH2 A:TRP5 4.6 13.1 1.0 HH2 A:TRP5 4.6 15.7 1.0 CE2 A:TRP5 4.7 12.9 1.0 HD2 A:HIS4 4.8 35.8 1.0 HA2 A:GLY63 4.9 12.7 1.0 CG A:ASN62 4.9 9.8 1.0 O A:HOH449 4.9 14.8 1.0 HE2 A:HIS64 4.9 18.7 1.0 CD2 A:HIS4 5.0 29.8 1.0 CB A:ASN62 5.0 10.0 1.0

Mercury binding site 3 out of 4 in the Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg305 b:29.9 occ:0.74 HG A:BE7305 0.0 29.9 0.7 C5 A:BE7305 2.2 28.6 0.7 O A:HOH541 2.9 33.4 1.0 C6 A:BE7305 3.1 27.2 0.7 H6 A:BE7305 3.1 32.7 0.7 C4 A:BE7305 3.2 27.2 0.7 OE2 A:GLU239 3.2 23.4 1.0 H4 A:BE7305 3.2 32.6 0.7 OE1 A:GLU239 3.3 22.9 1.0 CD A:GLU239 3.3 21.9 1.0 HG2 A:GLU239 4.0 23.1 1.0 CG A:GLU239 4.2 19.2 1.0 HA2 A:GLY8 4.3 20.4 1.0 C7 A:BE7305 4.4 25.4 0.7 HA3 A:GLY8 4.4 20.4 1.0 C3 A:BE7305 4.5 24.8 0.7 HG3 A:GLU239 4.5 23.1 1.0 O A:HOH562 4.7 18.3 1.0 H A:LYS9 4.8 23.1 1.0 CA A:GLY8 4.9 17.0 1.0 O A:HOH450 4.9 16.3 1.0 C2 A:BE7305 4.9 23.0 0.7

Mercury binding site 4 out of 4 in the Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 4 of Human Carbonic Anhydrase II in Complex with (R)-1-Aminopropan-2-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg306 b:10.3 occ:0.54 HG A:BE7306 0.0 10.3 0.5 HG A:HG303 1.2 9.2 0.2 C5 A:BE7306 2.2 11.4 0.5 HB3 A:CYS206 2.2 11.6 0.2 HB3 A:CYS206 2.3 13.4 0.1 SG A:CYS206 2.4 10.8 0.7 O A:GLN137 2.8 9.0 0.7 CB A:CYS206 3.0 9.6 0.2 HA A:CYS206 3.0 9.0 0.7 O A:GLU205 3.1 10.8 1.0 C4 A:BE7306 3.1 11.8 0.5 CB A:CYS206 3.1 11.2 0.1 C6 A:BE7306 3.1 12.6 0.5 HA A:CYS206 3.2 11.8 0.1 HA A:CYS206 3.3 11.1 0.2 O A:GLN137 3.3 10.0 0.3 HA A:PRO138 3.3 13.2 1.0 C A:GLN137 3.3 9.5 0.7 C A:GLU205 3.4 8.6 1.0 SG A:CYS206 3.4 8.9 0.2 CB A:CYS206 3.4 8.7 0.7 H A:GLN137 3.5 13.9 0.3 CA A:CYS206 3.5 9.2 0.2 C A:GLN137 3.5 10.6 0.3 CA A:CYS206 3.5 9.8 0.1 CA A:CYS206 3.5 7.5 0.7 HB2 A:CYS206 3.6 13.4 0.1 N A:CYS206 3.6 8.9 0.2 H A:GLN137 3.6 12.8 0.7 N A:CYS206 3.6 9.2 0.1 O A:HOH530 3.7 17.6 1.0 HB3 A:CYS206 3.7 10.4 0.7 N A:CYS206 3.7 7.3 0.7 N A:GLN137 3.7 11.6 0.3 N A:GLN137 3.7 10.7 0.7 HB2 A:CYS206 3.8 11.6 0.2 H A:GLU205 3.8 10.2 1.0 N A:PRO138 3.9 10.2 1.0 HB3 A:LEU204 4.0 13.0 1.0 CA A:PRO138 4.1 11.0 1.0 CA A:GLN137 4.1 10.0 0.7 O A:VAL135 4.1 13.8 1.0 N A:GLU205 4.1 8.5 1.0 CA A:GLN137 4.1 11.5 0.3 C A:GLN136 4.2 12.1 0.3 H A:CYS206 4.2 10.7 0.2 C A:GLN136 4.2 11.7 0.7 HB2 A:CYS206 4.3 10.4 0.7 H A:CYS206 4.3 11.0 0.1 CA A:GLU205 4.3 8.7 1.0 H A:CYS206 4.3 8.7 0.7 HA A:GLN136 4.4 14.9 0.3 HA A:GLN137 4.4 13.8 0.3 HA A:GLN137 4.4 12.0 0.7 C3 A:BE7306 4.4 12.5 0.5 SG A:CYS206 4.4 12.0 0.1 C7 A:BE7306 4.4 12.8 0.5 HA A:GLN136 4.5 14.9 0.7 C A:VAL135 4.5 11.8 1.0 HB2 A:GLU205 4.5 11.2 1.0 HA A:VAL135 4.6 13.2 1.0 HG A:CYS206 4.7 14.4 0.1 O A:GLN136 4.7 12.7 0.3 CA A:GLN136 4.7 12.4 0.3 O A:GLN136 4.7 12.9 0.7 HD3 A:PRO138 4.7 14.1 1.0 CA A:GLN136 4.8 12.5 0.7 C A:LEU204 4.8 8.3 1.0 HB3 A:PRO138 4.8 15.9 1.0 CB A:LEU204 4.9 10.8 1.0 N A:GLN136 4.9 11.8 0.3 N A:GLN136 4.9 11.4 0.7 C2 A:BE7306 4.9 12.8 0.5 CB A:GLU205 5.0 9.3 1.0 CD A:PRO138 5.0 11.8 1.0 C A:CYS206 5.0 7.1 0.7 C A:CYS206 5.0 8.8 0.1 C A:CYS206 5.0 8.6 0.2

S.Glockner, A.Heine, G.Klebe. A Proof-of-Concept Fragment Screening of A Hit-Validated 96-Compounds Library Against Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32235320
DOI: 10.3390/BIOM10040518