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Mercury in PDB 2aw1: Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib

Enzymatic activity of Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib

All present enzymatic activity of Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib, PDB code: 2aw1 was solved by A.Di Fiore, C.Pedone, K.D'ambrosio, A.Scozzafava, G.De Simone, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.46
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.051, 41.320, 71.765, 90.00, 104.26, 90.00
R / Rfree (%) 18.5 / 20

Other elements in 2aw1:

The structure of Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Mercury Binding Sites:

The binding sites of Mercury atom in the Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib (pdb code 2aw1). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total only one binding site of Mercury was determined in the Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib, PDB code: 2aw1:

Mercury binding site 1 out of 1 in 2aw1

Go back to Mercury Binding Sites List in 2aw1
Mercury binding site 1 out of 1 in the Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg263

b:14.7
occ:1.00
HG A:HGB263 0.0 14.7 1.0
SG A:CYS206 2.0 13.4 1.0
C7 A:HGB263 2.0 14.8 1.0
O A:HOH408 2.9 18.2 1.0
O A:GLN137 3.0 8.6 1.0
C5 A:HGB263 3.0 17.3 1.0
O A:GLU205 3.0 7.7 1.0
C6 A:HGB263 3.0 16.8 1.0
CB A:CYS206 3.1 11.1 1.0
C A:GLU205 3.4 5.2 1.0
C A:GLN137 3.4 8.6 1.0
CA A:CYS206 3.5 5.9 1.0
N A:CYS206 3.6 5.7 1.0
O A:HOH334 3.8 16.0 1.0
N A:GLN137 3.8 10.7 1.0
N A:PRO138 3.9 8.7 1.0
CA A:PRO138 4.0 8.6 1.0
CA A:GLN137 4.2 9.4 1.0
C A:GLN136 4.2 12.9 1.0
O A:VAL135 4.2 13.3 1.0
N A:GLU205 4.3 7.2 1.0
C3 A:HGB263 4.3 17.5 1.0
C4 A:HGB263 4.3 17.6 1.0
CA A:GLU205 4.4 6.2 1.0
C A:VAL135 4.5 11.8 1.0
CA A:GLN136 4.6 13.6 1.0
N A:GLN136 4.7 13.2 1.0
O A:GLN136 4.8 11.8 1.0
O A:HOH468 4.8 24.5 1.0
C2 A:HGB263 4.9 17.7 1.0
CD A:PRO138 4.9 9.9 1.0
C A:PRO138 4.9 7.8 1.0
C A:CYS206 5.0 6.6 1.0
C A:LEU204 5.0 7.1 1.0

Reference:

A.Di Fiore, C.Pedone, K.D'ambrosio, A.Scozzafava, G.De Simone, C.T.Supuran. Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II Bioorg.Med.Chem.Lett. V. 16 437 2006.
ISSN: ISSN 0960-894X
PubMed: 16290146
DOI: 10.1016/J.BMCL.2005.09.040
Page generated: Wed Oct 28 18:41:16 2020

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