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Zinc in PDB 6ufd: Carbonic Anhydrase 2 with Inhibitor (2Z)-3-Oxo-N-(4-Sulfamoylphenyl)- 2-[(Thiophen-2-Yl)Methylidene]Butanamide (11G/D7)

Enzymatic activity of Carbonic Anhydrase 2 with Inhibitor (2Z)-3-Oxo-N-(4-Sulfamoylphenyl)- 2-[(Thiophen-2-Yl)Methylidene]Butanamide (11G/D7)

All present enzymatic activity of Carbonic Anhydrase 2 with Inhibitor (2Z)-3-Oxo-N-(4-Sulfamoylphenyl)- 2-[(Thiophen-2-Yl)Methylidene]Butanamide (11G/D7):
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase 2 with Inhibitor (2Z)-3-Oxo-N-(4-Sulfamoylphenyl)- 2-[(Thiophen-2-Yl)Methylidene]Butanamide (11G/D7), PDB code: 6ufd was solved by T.S.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.26 / 1.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.593, 41.649, 72.315, 90.00, 104.58, 90.00
R / Rfree (%) 14.9 / 16.7

Other elements in 6ufd:

The structure of Carbonic Anhydrase 2 with Inhibitor (2Z)-3-Oxo-N-(4-Sulfamoylphenyl)- 2-[(Thiophen-2-Yl)Methylidene]Butanamide (11G/D7) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase 2 with Inhibitor (2Z)-3-Oxo-N-(4-Sulfamoylphenyl)- 2-[(Thiophen-2-Yl)Methylidene]Butanamide (11G/D7) (pdb code 6ufd). 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 Carbonic Anhydrase 2 with Inhibitor (2Z)-3-Oxo-N-(4-Sulfamoylphenyl)- 2-[(Thiophen-2-Yl)Methylidene]Butanamide (11G/D7), PDB code: 6ufd:

Zinc binding site 1 out of 1 in 6ufd

Go back to Zinc Binding Sites List in 6ufd
Zinc binding site 1 out of 1 in the Carbonic Anhydrase 2 with Inhibitor (2Z)-3-Oxo-N-(4-Sulfamoylphenyl)- 2-[(Thiophen-2-Yl)Methylidene]Butanamide (11G/D7)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase 2 with Inhibitor (2Z)-3-Oxo-N-(4-Sulfamoylphenyl)- 2-[(Thiophen-2-Yl)Methylidene]Butanamide (11G/D7) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.3
occ:1.00
 N22 A:Q6D305 1.9 7.0 1.0
NE2 A:HIS94 2.0 6.9 1.0
ND1 A:HIS119 2.0 6.0 1.0
NE2 A:HIS96 2.0 6.7 1.0
CE1 A:HIS119 2.9 5.8 1.0
CD2 A:HIS94 3.0 6.5 1.0
CD2 A:HIS96 3.0 6.9 1.0
CE1 A:HIS94 3.0 6.5 1.0
O23 A:Q6D305 3.0 7.2 1.0
S2 A:Q6D305 3.0 7.6 1.0
CE1 A:HIS96 3.1 7.1 1.0
CG A:HIS119 3.1 6.0 1.0
CB A:HIS119 3.6 6.0 1.0
OG1 A:THR199 3.9 6.5 1.0
OE1 A:GLU106 4.0 8.9 1.0
C3 A:Q6D305 4.1 7.9 1.0
NE2 A:HIS119 4.1 6.0 1.0
CG A:HIS94 4.1 6.7 1.0
ND1 A:HIS94 4.1 6.7 1.0
O1 A:Q6D305 4.1 7.3 1.0
CG A:HIS96 4.2 6.7 1.0
ND1 A:HIS96 4.2 7.2 1.0
CD2 A:HIS119 4.2 5.9 1.0
C1 A:GOL302 4.5 13.0 1.0
C4 A:Q6D305 4.7 8.1 1.0
C21 A:Q6D305 4.9 8.6 1.0
CD A:GLU106 4.9 8.9 1.0

Reference:

M.Fares, W.M.Eldehna, S.Bua, C.Lanzi, L.Lucarini, E.Masini, T.S.Peat, H.A.Abdel-Aziz, A.Nocentini, P.A.Keller, C.T.Supuran. Discovery of Potent Dual-Tailed Benzenesulfonamide Inhibitors of Human Carbonic Anhydrases Implicated in Glaucoma and in Vivo Profiling of Their Intraocular Pressure-Lowering Action. J.Med.Chem. V. 63 3317 2020.
ISSN: ISSN 0022-2623
PubMed: 32031797
DOI: 10.1021/ACS.JMEDCHEM.9B02090
Page generated: Tue Oct 29 08:34:53 2024

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