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Zinc in PDB 5ljt: Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-((1-Phenyl-1H-1,2,3-Triazol-4-Yl)Methoxy)Benzenesulfonamide Inhibitor

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-((1-Phenyl-1H-1,2,3-Triazol-4-Yl)Methoxy)Benzenesulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-((1-Phenyl-1H-1,2,3-Triazol-4-Yl)Methoxy)Benzenesulfonamide Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-((1-Phenyl-1H-1,2,3-Triazol-4-Yl)Methoxy)Benzenesulfonamide Inhibitor, PDB code: 5ljt was solved by M.Ferraroni, C.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.363, 41.400, 72.171, 90.00, 104.41, 90.00
R / Rfree (%) 13.8 / 15.7

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-((1-Phenyl-1H-1,2,3-Triazol-4-Yl)Methoxy)Benzenesulfonamide Inhibitor (pdb code 5ljt). 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 Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-((1-Phenyl-1H-1,2,3-Triazol-4-Yl)Methoxy)Benzenesulfonamide Inhibitor, PDB code: 5ljt:

Zinc binding site 1 out of 1 in 5ljt

Go back to Zinc Binding Sites List in 5ljt
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with the 4-((1-Phenyl-1H-1,2,3-Triazol-4-Yl)Methoxy)Benzenesulfonamide 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 II in Complex with the 4-((1-Phenyl-1H-1,2,3-Triazol-4-Yl)Methoxy)Benzenesulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:4.6
occ:1.00
 HE2 A:HIS94 1.2 4.7 1.0
HE2 A:HIS96 1.2 5.2 1.0
HD1 A:HIS119 1.2 4.7 1.0
HN5 A:A6N302 1.9 5.0 1.0
N5 A:A6N302 1.9 4.9 1.0
HN51 A:A6N302 2.0 4.9 1.0
NE2 A:HIS94 2.0 4.8 1.0
NE2 A:HIS96 2.1 5.2 1.0
ND1 A:HIS119 2.1 4.7 1.0
CE1 A:HIS119 2.9 5.2 1.0
O3 A:A6N302 3.0 5.5 1.0
CD2 A:HIS96 3.0 5.2 1.0
CD2 A:HIS94 3.0 5.1 1.0
CE1 A:HIS94 3.0 4.9 1.0
S1 A:A6N302 3.0 5.2 1.0
HE1 A:HIS119 3.1 5.1 1.0
CE1 A:HIS96 3.1 5.6 1.0
CG A:HIS119 3.1 4.7 1.0
HD2 A:HIS96 3.2 5.3 1.0
HD2 A:HIS94 3.2 5.0 1.0
HB2 A:HIS119 3.2 4.8 1.0
HE1 A:HIS94 3.2 5.0 1.0
HE1 A:HIS96 3.3 5.6 1.0
HG1 A:THR199 3.5 5.5 0.0
CB A:HIS119 3.6 4.8 1.0
H32 A:GOL303 3.6 7.4 0.5
O A:HOH505 3.6 14.7 1.0
HB3 A:HIS119 3.7 4.8 1.0
OG1 A:THR199 3.9 5.4 1.0
OE1 A:GLU106 4.0 5.7 1.0
H32 A:GOL303 4.0 15.0 0.5
O4 A:A6N302 4.1 5.7 1.0
NE2 A:HIS119 4.1 5.1 1.0
ND1 A:HIS94 4.1 5.1 1.0
CG A:HIS94 4.2 5.1 1.0
ND1 A:HIS96 4.2 5.8 1.0
CG A:HIS96 4.2 5.4 1.0
C7 A:A6N302 4.2 6.0 1.0
HH2 A:TRP209 4.2 5.9 1.0
CD2 A:HIS119 4.2 4.9 1.0
H2 A:GOL303 4.5 6.8 0.5
H2 A:GOL303 4.5 11.8 0.5
HO3 A:GOL303 4.5 12.6 0.5
C3 A:GOL303 4.6 7.4 0.5
H8 A:A6N302 4.6 7.2 1.0
O3 A:GOL303 4.6 13.9 0.5
H31 A:GOL303 4.7 7.3 0.5
HO1 A:GOL303 4.7 15.2 0.0
C3 A:GOL303 4.8 15.1 0.5
C8 A:A6N302 4.8 7.0 1.0
HE2 A:HIS119 4.9 5.0 1.0
HG23 A:THR200 4.9 8.2 1.0
CD A:GLU106 4.9 5.6 1.0
HD1 A:HIS94 4.9 5.0 1.0
HG12 A:VAL143 4.9 6.1 1.0
H A:THR199 4.9 5.3 1.0
HG23 A:THR199 4.9 5.7 1.0
HD1 A:HIS96 4.9 5.6 1.0

Reference:

A.Nocentini, M.Ferraroni, F.Carta, M.Ceruso, P.Gratteri, C.Lanzi, E.Masini, C.T.Supuran. Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations. J. Med. Chem. V. 59 10692 2016.
ISSN: ISSN 1520-4804
PubMed: 27933963
DOI: 10.1021/ACS.JMEDCHEM.6B01389
Page generated: Sun Oct 27 21:03:01 2024

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