Chlorine in PDB 3nb5: Human Carbonic Anhydrase II in Complex with 2-(3-Chloro-4- Hydroxyphenyl)-N-(4-Sulfamoylphenethyl)Acetamide

Enzymatic activity of Human Carbonic Anhydrase II in Complex with 2-(3-Chloro-4- Hydroxyphenyl)-N-(4-Sulfamoylphenethyl)Acetamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 2-(3-Chloro-4- Hydroxyphenyl)-N-(4-Sulfamoylphenethyl)Acetamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with 2-(3-Chloro-4- Hydroxyphenyl)-N-(4-Sulfamoylphenethyl)Acetamide, PDB code: 3nb5 was solved by A.Hofmann, A.Osman, R.A.Davis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	24.79 / 1.80
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.670, 41.540, 72.470, 90.00, 104.89, 90.00
*R / R_free (%)*	19.3 / 20.7

Other elements in 3nb5:

The structure of Human Carbonic Anhydrase II in Complex with 2-(3-Chloro-4- Hydroxyphenyl)-N-(4-Sulfamoylphenethyl)Acetamide also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Carbonic Anhydrase II in Complex with 2-(3-Chloro-4- Hydroxyphenyl)-N-(4-Sulfamoylphenethyl)Acetamide (pdb code 3nb5). 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 Human Carbonic Anhydrase II in Complex with 2-(3-Chloro-4- Hydroxyphenyl)-N-(4-Sulfamoylphenethyl)Acetamide, PDB code: 3nb5:

Chlorine binding site 1 out of 1 in 3nb5

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Chlorine Binding Sites List in 3nb5

Chlorine binding site 1 out of 1 in the Human Carbonic Anhydrase II in Complex with 2-(3-Chloro-4- Hydroxyphenyl)-N-(4-Sulfamoylphenethyl)Acetamide

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Carbonic Anhydrase II in Complex with 2-(3-Chloro-4- Hydroxyphenyl)-N-(4-Sulfamoylphenethyl)Acetamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl300 b:37.7 occ:1.00	CL	A:R21300	0.0	37.7	1.0
	CAL	A:R21300	1.7	31.8	1.0
	CAC	A:R21300	2.7	31.2	1.0
	CAM	A:R21300	2.7	29.1	1.0
	OAB	A:R21300	3.0	33.1	1.0
	O	A:HOH392	3.6	29.8	1.0
	O	A:HOH382	3.7	31.7	1.0
	CD2	A:PHE130	3.7	10.2	1.0
	CAD	A:R21300	4.0	31.3	1.0
	CAN	A:R21300	4.0	27.9	1.0
	O	A:HOH390	4.1	28.5	1.0
	CB	A:PHE130	4.2	10.3	1.0
	CG	A:PHE130	4.3	9.2	1.0
	CAE	A:R21300	4.5	28.2	1.0
	CE2	A:PHE130	4.5	11.2	1.0
	N	A:GLY131	4.9	10.2	1.0
	CD1	A:ILE91	4.9	13.7	1.0

Reference:

R.A.Davis, A.Hofmann, A.Osman, R.A.Hall, F.A.Muhlschlegel, D.Vullo, A.Innocenti, C.T.Supuran, S.A.Poulsen. Natural Product-Based Phenols As Novel Probes For Mycobacterial and Fungal Carbonic Anhydrases J.Med.Chem. V. 54 1682 2011.
ISSN: ISSN 0022-2623
PubMed: 21332115
DOI: 10.1021/JM1013242

Page generated: Fri Jul 11 08:12:41 2025

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