Chlorine 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:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine 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:

Chlorine binding site 1 out of 1 in 6ufd

Go back to Chlorine Binding Sites List in 6ufd
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl306

b:42.0
occ:1.00
O A:HOH611 2.3 30.5 1.0
O A:HOH643 2.4 35.2 1.0
OH A:TYR114 3.0 17.4 1.0
CE2 A:TYR114 3.6 12.1 1.0
CZ A:TYR114 3.8 12.3 1.0
CG A:PRO215 3.9 13.1 1.0
CE A:LYS112 4.2 17.4 1.0
O A:HOH602 4.3 34.5 1.0
CD A:PRO215 4.4 11.0 1.0
CD A:LYS149 4.6 20.8 1.0
NZ A:LYS149 4.7 32.6 1.0
O A:HOH511 4.7 17.3 1.0
CD2 A:TYR114 4.9 10.9 1.0
CD A:LYS112 4.9 15.4 1.0
CB A:PRO215 5.0 11.1 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: Sat Dec 12 14:06:05 2020

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