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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 / R_free (%)*	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

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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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