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Mercury in PDB 2abe: Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators

Enzymatic activity of Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators

All present enzymatic activity of Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators, PDB code: 2abe was solved by C.Temperini, A.Scozzafava, L.Puccetti, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.700, 41.790, 72.830, 90.00, 104.47, 90.00
R / Rfree (%) 18.2 / 21.8

Other elements in 2abe:

The structure of Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators (pdb code 2abe). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators, PDB code: 2abe:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 2abe

Go back to Mercury Binding Sites List in 2abe
Mercury binding site 1 out of 2 in the Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg263

b:18.5
occ:1.00
 SG A:CYS206 2.4 12.9 1.0
O A:HOH446 2.8 36.1 1.0
O A:HOH335 3.0 28.9 1.0
O A:GLN137 3.0 12.2 1.0
CB A:CYS206 3.1 11.8 1.0
O A:HOH373 3.2 27.3 1.0
O A:GLU205 3.3 12.2 1.0
C A:GLN137 3.4 15.0 1.0
CA A:CYS206 3.4 11.6 1.0
C A:GLU205 3.5 11.7 1.0
N A:CYS206 3.6 10.0 1.0
N A:GLN137 3.8 16.6 1.0
N A:PRO138 4.0 14.0 1.0
O A:VAL135 4.1 17.4 1.0
CA A:GLN137 4.1 15.4 1.0
CA A:PRO138 4.2 14.0 1.0
C A:GLN136 4.2 19.6 1.0
C A:VAL135 4.4 17.8 1.0
N A:GLU205 4.4 10.9 1.0
CA A:GLU205 4.5 11.2 1.0
CA A:GLN136 4.6 22.4 1.0
N A:GLN136 4.6 19.7 1.0
O A:GLN136 4.8 18.9 1.0
O A:HOH339 4.8 33.2 1.0
C A:CYS206 4.9 10.2 1.0

Mercury binding site 2 out of 2 in 2abe

Go back to Mercury Binding Sites List in 2abe
Mercury binding site 2 out of 2 in the Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg264

b:47.3
occ:1.00
 CD2 A:HIS64 2.7 20.1 1.0
O A:HOH417 2.8 28.8 1.0
O A:ASN62 2.9 11.8 1.0
CG A:HIS64 3.3 20.7 1.0
CB A:HIS64 3.4 19.6 1.0
N A:HIS64 3.6 17.8 1.0
C A:GLY63 3.7 17.2 1.0
C A:ASN62 3.9 13.9 1.0
NE2 A:HIS64 3.9 24.0 1.0
CZ2 A:TRP5 4.0 16.3 1.0
CA A:GLY63 4.1 15.9 1.0
CA A:HIS64 4.2 18.4 1.0
O A:GLY63 4.2 15.3 1.0
NZ A:LYS170 4.2 42.3 1.0
OD1 A:ASN62 4.3 13.3 1.0
CH2 A:TRP5 4.4 12.3 1.0
N A:GLY63 4.4 12.5 1.0
O A:HOH424 4.5 49.1 1.0
CE2 A:TRP5 4.6 14.4 1.0
ND1 A:HIS64 4.6 23.8 1.0
O A:HOH447 4.7 23.2 0.5
CG A:ASN62 4.8 12.9 1.0
CE1 A:HIS64 4.9 23.2 1.0
CB A:ASN62 4.9 14.6 1.0

Reference:

C.Temperini, A.Scozzafava, L.Puccetti, C.T.Supuran. Carbonic Anhydrase Activators: X-Ray Crystal Structure of the Adduct of Human Isozyme II with L-Histidine As A Platform For the Design of Stronger Activators. Bioorg.Med.Chem.Lett. V. 15 5136 2005.
ISSN: ISSN 0960-894X
PubMed: 16214338
DOI: 10.1016/J.BMCL.2005.08.069
Page generated: Sun Aug 11 02:18:13 2024

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