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Zinc in PDB 6ufc: Carbonic Anhydrase 2 with Inhibitor (2Z)-2-[(4-Methoxyphenyl) Methylidene]-3-Oxo-N-(4-Sulfamoylphenyl)Butanamide (11D/D4)

Enzymatic activity of Carbonic Anhydrase 2 with Inhibitor (2Z)-2-[(4-Methoxyphenyl) Methylidene]-3-Oxo-N-(4-Sulfamoylphenyl)Butanamide (11D/D4)

All present enzymatic activity of Carbonic Anhydrase 2 with Inhibitor (2Z)-2-[(4-Methoxyphenyl) Methylidene]-3-Oxo-N-(4-Sulfamoylphenyl)Butanamide (11D/D4):
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase 2 with Inhibitor (2Z)-2-[(4-Methoxyphenyl) Methylidene]-3-Oxo-N-(4-Sulfamoylphenyl)Butanamide (11D/D4), PDB code: 6ufc 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) 40.27 / 1.33
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.561, 41.518, 72.412, 90.00, 104.72, 90.00
R / Rfree (%) 11.7 / 14.4

Other elements in 6ufc:

The structure of Carbonic Anhydrase 2 with Inhibitor (2Z)-2-[(4-Methoxyphenyl) Methylidene]-3-Oxo-N-(4-Sulfamoylphenyl)Butanamide (11D/D4) also contains other interesting chemical elements:

Sodium (Na) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase 2 with Inhibitor (2Z)-2-[(4-Methoxyphenyl) Methylidene]-3-Oxo-N-(4-Sulfamoylphenyl)Butanamide (11D/D4) (pdb code 6ufc). 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)-2-[(4-Methoxyphenyl) Methylidene]-3-Oxo-N-(4-Sulfamoylphenyl)Butanamide (11D/D4), PDB code: 6ufc:

Zinc binding site 1 out of 1 in 6ufc

Go back to Zinc Binding Sites List in 6ufc
Zinc binding site 1 out of 1 in the Carbonic Anhydrase 2 with Inhibitor (2Z)-2-[(4-Methoxyphenyl) Methylidene]-3-Oxo-N-(4-Sulfamoylphenyl)Butanamide (11D/D4)


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)-2-[(4-Methoxyphenyl) Methylidene]-3-Oxo-N-(4-Sulfamoylphenyl)Butanamide (11D/D4) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.0
occ:1.00
 N25 A:Q6A302 1.9 7.5 1.0
ND1 A:HIS119 2.0 6.8 1.0
NE2 A:HIS94 2.0 6.9 1.0
NE2 A:HIS96 2.0 6.7 1.0
CE1 A:HIS119 2.9 6.8 1.0
CD2 A:HIS94 3.0 6.4 1.0
CD2 A:HIS96 3.0 7.5 1.0
O26 A:Q6A302 3.0 8.0 1.0
S2 A:Q6A302 3.0 7.9 1.0
CE1 A:HIS96 3.1 7.9 1.0
CE1 A:HIS94 3.1 7.2 1.0
CG A:HIS119 3.1 6.2 1.0
CB A:HIS119 3.6 6.5 1.0
OE1 A:GLU106 3.9 9.7 1.0
OG1 A:THR199 3.9 7.7 1.0
C3 A:Q6A302 4.1 8.6 1.0
NE2 A:HIS119 4.1 7.5 1.0
O1 A:Q6A302 4.2 8.0 1.0
ND1 A:HIS94 4.2 7.1 1.0
CG A:HIS94 4.2 6.6 1.0
ND1 A:HIS96 4.2 8.9 1.0
CG A:HIS96 4.2 7.3 1.0
CD2 A:HIS119 4.2 6.8 1.0
C1 A:GOL303 4.6 19.6 1.0
C4 A:Q6A302 4.7 10.0 1.0
CD A:GLU106 4.9 9.6 1.0
C24 A:Q6A302 4.9 10.1 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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