Chlorine in PDB 6ufb: Carbonic Anhydrase 2 with Inhibitor (2Z)-2-Benzylidene-3-Oxo-N-(4- Sulfamoylphenyl)Butanamide (11A/D1)

Enzymatic activity of Carbonic Anhydrase 2 with Inhibitor (2Z)-2-Benzylidene-3-Oxo-N-(4- Sulfamoylphenyl)Butanamide (11A/D1)

All present enzymatic activity of Carbonic Anhydrase 2 with Inhibitor (2Z)-2-Benzylidene-3-Oxo-N-(4- Sulfamoylphenyl)Butanamide (11A/D1):
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase 2 with Inhibitor (2Z)-2-Benzylidene-3-Oxo-N-(4- Sulfamoylphenyl)Butanamide (11A/D1), PDB code: 6ufb 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)*	41.04 / 1.67
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.356, 41.485, 72.028, 90.00, 104.53, 90.00
*R / R_free (%)*	15.1 / 18.6

Other elements in 6ufb:

The structure of Carbonic Anhydrase 2 with Inhibitor (2Z)-2-Benzylidene-3-Oxo-N-(4- Sulfamoylphenyl)Butanamide (11A/D1) 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)-2-Benzylidene-3-Oxo-N-(4- Sulfamoylphenyl)Butanamide (11A/D1) (pdb code 6ufb). 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)-2-Benzylidene-3-Oxo-N-(4- Sulfamoylphenyl)Butanamide (11A/D1), PDB code: 6ufb:

Chlorine binding site 1 out of 1 in 6ufb

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Chlorine Binding Sites List in 6ufb

Chlorine binding site 1 out of 1 in the Carbonic Anhydrase 2 with Inhibitor (2Z)-2-Benzylidene-3-Oxo-N-(4- Sulfamoylphenyl)Butanamide (11A/D1)

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)-2-Benzylidene-3-Oxo-N-(4- Sulfamoylphenyl)Butanamide (11A/D1) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl306 b:41.2 occ:1.00	O	A:HOH608	2.2	29.5	1.0
	O	A:HOH651	2.5	37.1	1.0
	OH	A:TYR114	3.2	16.6	1.0
	CE2	A:TYR114	3.7	12.2	1.0
	CZ	A:TYR114	3.9	13.3	1.0
	CG	A:PRO215	4.0	13.7	1.0
	O	A:HOH598	4.0	37.4	1.0
	CE	A:LYS112	4.1	18.4	1.0
	O	A:HOH593	4.1	34.5	1.0
	CD	A:PRO215	4.5	12.3	1.0
	CD	A:LYS149	4.5	23.0	1.0
	NZ	A:LYS149	4.5	33.4	1.0
	O	A:HOH533	4.6	17.1	1.0
	CD	A:LYS112	4.9	16.9	1.0
	CD2	A:TYR114	5.0	11.6	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: Mon Jul 29 15:53:04 2024

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