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Zinc in PDB 4yxi: Human Carbonic Anhydrase II Complexed with An Inhibitor with A Benzenesulfonamide Group (2).

Enzymatic activity of Human Carbonic Anhydrase II Complexed with An Inhibitor with A Benzenesulfonamide Group (2).

All present enzymatic activity of Human Carbonic Anhydrase II Complexed with An Inhibitor with A Benzenesulfonamide Group (2).:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II Complexed with An Inhibitor with A Benzenesulfonamide Group (2)., PDB code: 4yxi was solved by C.Rechlin, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.12 / 0.96
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.463, 41.529, 72.453, 90.00, 104.48, 90.00
R / Rfree (%) 14 / 15.3

Other elements in 4yxi:

The structure of Human Carbonic Anhydrase II Complexed with An Inhibitor with A Benzenesulfonamide Group (2). also contains other interesting chemical elements:

Mercury (Hg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Carbonic Anhydrase II Complexed with An Inhibitor with A Benzenesulfonamide Group (2). (pdb code 4yxi). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Human Carbonic Anhydrase II Complexed with An Inhibitor with A Benzenesulfonamide Group (2)., PDB code: 4yxi:

Zinc binding site 1 out of 1 in 4yxi

Go back to Zinc Binding Sites List in 4yxi
Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II Complexed with An Inhibitor with A Benzenesulfonamide Group (2).


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase II Complexed with An Inhibitor with A Benzenesulfonamide Group (2). within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:5.1
occ:1.00
 N A:4J8303 1.9 5.9 1.0
NE2 A:HIS94 2.0 5.3 1.0
ND1 A:HIS119 2.1 4.9 1.0
NE2 A:HIS96 2.1 5.5 1.0
CE1 A:HIS119 2.9 5.2 1.0
O1 A:4J8303 3.0 7.1 1.0
CD2 A:HIS94 3.0 5.5 1.0
S A:4J8303 3.0 6.1 1.0
CD2 A:HIS96 3.0 5.1 1.0
CE1 A:HIS94 3.0 5.5 1.0
CE1 A:HIS96 3.1 6.3 1.0
CG A:HIS119 3.1 4.8 1.0
CB A:HIS119 3.6 5.0 1.0
OG1 A:THR199 3.9 5.3 1.0
OE1 A:GLU106 4.0 5.8 1.0
O A:4J8303 4.1 6.4 1.0
NE2 A:HIS119 4.1 5.1 1.0
ND1 A:HIS94 4.1 5.6 1.0
CG A:HIS94 4.1 5.5 1.0
C4 A:4J8303 4.2 7.3 1.0
ND1 A:HIS96 4.2 6.6 1.0
CG A:HIS96 4.2 5.5 1.0
CD2 A:HIS119 4.2 4.9 1.0
C3 A:GOL305 4.5 10.0 0.9
C3 A:4J8303 4.8 8.4 1.0
C5 A:4J8303 4.9 9.0 1.0
CD A:GLU106 5.0 5.4 1.0

Reference:

R.Gaspari, C.Rechlin, A.Heine, G.Bottegoni, W.Rocchia, D.Schwarz, J.Bomke, H.D.Gerber, G.Klebe, A.Cavalli. Kinetic and Structural Insights Into the Mechanism of Binding of Sulfonamides to Human Carbonic Anhydrase By Computational and Experimental Studies. J.Med.Chem. V. 59 4245 2016.
ISSN: ISSN 0022-2623
PubMed: 26700575
DOI: 10.1021/ACS.JMEDCHEM.5B01643
Page generated: Sun Oct 27 11:30:39 2024

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