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Zinc in PDB 6ex1: Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -1-Carbonyl]Benzene- 1-Sulfonamide Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -1-Carbonyl]Benzene- 1-Sulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -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- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -1-Carbonyl]Benzene- 1-Sulfonamide Inhibitor, PDB code: 6ex1 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) 30.00 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.980, 71.467, 120.942, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 24.4

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -1-Carbonyl]Benzene- 1-Sulfonamide Inhibitor (pdb code 6ex1). 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- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -1-Carbonyl]Benzene- 1-Sulfonamide Inhibitor, PDB code: 6ex1:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6ex1

Go back to Zinc Binding Sites List in 6ex1
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -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- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -1-Carbonyl]Benzene- 1-Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:26.8
occ:1.00
 N28 A:N19302 1.9 30.1 1.0
ND1 A:HIS119 2.0 24.3 1.0
NE2 A:HIS94 2.1 25.9 1.0
NE2 A:HIS96 2.1 27.7 1.0
CE1 A:HIS119 2.9 25.7 1.0
CD2 A:HIS96 2.9 28.3 1.0
CD2 A:HIS94 3.0 25.5 1.0
O25 A:N19302 3.0 30.2 1.0
S24 A:N19302 3.0 31.2 1.0
CE1 A:HIS94 3.1 27.2 1.0
CG A:HIS119 3.1 24.2 1.0
CE1 A:HIS96 3.1 27.6 1.0
CB A:HIS119 3.6 23.1 1.0
OG1 A:THR199 3.9 29.9 1.0
C5 A:N19302 4.0 33.1 1.0
OE1 A:GLU106 4.0 29.4 1.0
NE2 A:HIS119 4.1 25.1 1.0
CG A:HIS96 4.1 27.4 1.0
O27 A:N19302 4.1 30.8 1.0
ND1 A:HIS94 4.2 26.2 1.0
CG A:HIS94 4.2 26.1 1.0
CD2 A:HIS119 4.2 24.7 1.0
ND1 A:HIS96 4.2 27.7 1.0
C6 A:N19302 4.2 35.0 1.0
O A:HOH456 4.6 36.0 1.0
O A:HOH410 4.6 30.4 1.0
CH2 A:TRP209 5.0 26.4 1.0

Zinc binding site 2 out of 2 in 6ex1

Go back to Zinc Binding Sites List in 6ex1
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the 4- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -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- [(3S)-3 Benzyl-4-(4-Sulfamoylbenzoyl)Piperazine -1-Carbonyl]Benzene- 1-Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:25.7
occ:1.00
 N28 B:N19302 2.0 27.7 1.0
NE2 B:HIS96 2.0 23.8 1.0
NE2 B:HIS94 2.0 26.5 1.0
ND1 B:HIS119 2.1 24.4 1.0
CD2 B:HIS96 2.9 24.6 1.0
CE1 B:HIS119 3.0 23.2 1.0
O25 B:N19302 3.0 28.6 1.0
CD2 B:HIS94 3.0 25.7 1.0
CE1 B:HIS94 3.0 26.5 1.0
S24 B:N19302 3.1 29.3 1.0
CE1 B:HIS96 3.1 24.6 1.0
CG B:HIS119 3.2 23.7 1.0
CB B:HIS119 3.6 22.7 1.0
OG1 B:THR199 3.9 26.8 1.0
OE1 B:GLU106 4.0 29.7 1.0
C5 B:N19302 4.1 31.7 1.0
ND1 B:HIS94 4.1 24.8 1.0
CG B:HIS96 4.1 24.8 1.0
ND1 B:HIS96 4.1 25.3 1.0
NE2 B:HIS119 4.1 24.4 1.0
CG B:HIS94 4.1 24.4 1.0
O27 B:N19302 4.2 29.8 1.0
C4 B:N19302 4.2 34.2 1.0
CD2 B:HIS119 4.3 24.2 1.0
O B:HOH436 4.6 27.9 1.0
O B:HOH476 4.6 33.4 1.0
CH2 B:TRP209 5.0 25.8 1.0
CD B:GLU106 5.0 30.0 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: Mon Oct 28 20:27:19 2024

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