Zinc in PDB 6evr: Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor, PDB code: 6evr was solved by M.Ferraroni, C.T.Supuran, D.Chiapponi, N.Chiaramonte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.88 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.119, 71.064, 122.122, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.3

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor (pdb code 6evr). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor, PDB code: 6evr:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6evr

Go back to Zinc Binding Sites List in 6evr
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:16.9
occ:1.00
 N27 A:BZW302 2.0 17.4 1.0
ND1 A:HIS119 2.0 15.2 1.0
NE2 A:HIS94 2.0 15.6 1.0
NE2 A:HIS96 2.0 15.4 1.0
CE1 A:HIS119 2.9 16.8 1.0
CD2 A:HIS96 3.0 16.0 1.0
CD2 A:HIS94 3.0 17.1 1.0
CE1 A:HIS94 3.0 17.7 1.0
CG A:HIS119 3.1 14.7 1.0
S24 A:BZW302 3.1 18.0 1.0
CE1 A:HIS96 3.1 16.2 1.0
O25 A:BZW302 3.1 17.7 1.0
CB A:HIS119 3.5 17.0 1.0
OG1 A:THR199 3.9 17.0 1.0
C20 A:BZW302 4.0 18.5 1.0
OE1 A:GLU106 4.0 20.6 1.0
NE2 A:HIS119 4.1 15.9 1.0
CG A:HIS96 4.1 15.4 1.0
ND1 A:HIS94 4.1 17.7 1.0
CG A:HIS94 4.2 17.1 1.0
CD2 A:HIS119 4.2 15.7 1.0
ND1 A:HIS96 4.2 16.4 1.0
O26 A:BZW302 4.2 19.9 1.0
C21 A:BZW302 4.3 22.1 1.0
O A:HOH507 4.5 22.9 1.0
O A:HOH453 4.7 18.5 1.0
C19 A:BZW302 4.9 20.9 1.0
CD A:GLU106 5.0 21.6 1.0
CH2 A:TRP209 5.0 17.3 1.0

Zinc binding site 2 out of 2 in 6evr

Go back to Zinc Binding Sites List in 6evr
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- (4 Acetyl-3-Benzylpiperazine-1 Carbonyl)Benzene-1-Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:16.2
occ:1.00
 N27 B:BZW302 2.0 14.9 1.0
NE2 B:HIS94 2.0 15.2 1.0
NE2 B:HIS96 2.0 13.8 1.0
ND1 B:HIS119 2.0 14.3 1.0
CE1 B:HIS119 2.9 14.7 1.0
CE1 B:HIS94 3.0 16.7 1.0
CD2 B:HIS96 3.0 16.0 1.0
CD2 B:HIS94 3.0 15.2 1.0
CE1 B:HIS96 3.0 15.9 1.0
S24 B:BZW302 3.0 17.2 1.0
O25 B:BZW302 3.1 17.0 1.0
CG B:HIS119 3.1 15.2 1.0
CB B:HIS119 3.6 17.0 1.0
C20 B:BZW302 4.0 17.7 1.0
OG1 B:THR199 4.0 17.4 1.0
OE1 B:GLU106 4.0 19.7 1.0
NE2 B:HIS119 4.1 16.8 1.0
ND1 B:HIS94 4.1 18.8 1.0
CG B:HIS96 4.1 16.5 1.0
ND1 B:HIS96 4.2 16.8 1.0
CG B:HIS94 4.2 15.4 1.0
O26 B:BZW302 4.2 17.6 1.0
CD2 B:HIS119 4.2 15.0 1.0
C19 B:BZW302 4.3 19.9 1.0
O B:HOH499 4.4 20.9 1.0
O B:HOH471 4.6 17.1 1.0
C21 B:BZW302 4.9 20.0 1.0
CH2 B:TRP209 4.9 17.0 1.0

Reference:

N.Chiaramonte, S.Bua, M.Ferraroni, A.Nocentini, A.Bonardi, G.Bartolucci, M.Durante, L.Lucarini, D.Chiapponi, S.Dei, D.Manetti, E.Teodori, P.Gratteri, E.Masini, C.T.Supuran, M.N.Romanelli. 2-Benzylpiperazine: A New Scaffold For Potent Human Carbonic Anhydrase Inhibitors. Synthesis, Enzyme Inhibition, Enantioselectivity, Computational and Crystallographic Studies and in Vivo Activity For A New Class of Intraocular Pressure Lowering Agents. Eur J Med Chem V. 151 363 2018.
ISSN: ISSN 1768-3254
PubMed: 29635168
DOI: 10.1016/J.EJMECH.2018.04.002
Page generated: Wed Dec 16 11:44:51 2020

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