Atomistry » Zinc » PDB 6eom-6ezf » 6ex1
Atomistry »
  Zinc »
    PDB 6eom-6ezf »
      6ex1 »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy