Chlorine in PDB 6r6f: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r6f was solved by A.Smirnov, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	32.16 / 1.20
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.308, 41.749, 72.323, 90.00, 104.19, 90.00
*R / R_free (%)*	14.6 / 18.5

Other elements in 6r6f:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide (pdb code 6r6f). 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 Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide, PDB code: 6r6f:

Chlorine binding site 1 out of 1 in 6r6f

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Chlorine Binding Sites List in 6r6f

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4- Chloro-2-Cyclohexylsulfanyl-N-(2-Hydroxyethyl)-5-Sulfamoyl-Benzamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl302 b:9.3 occ:1.00	CL1	A:EA3302	0.0	9.3	1.0
	C6	A:EA3302	1.7	9.1	1.0
	C7	A:EA3302	2.7	9.2	1.0
	C3	A:EA3302	2.8	8.1	1.0
	O4	A:EA3302	3.3	8.5	1.0
	S2	A:EA3302	3.3	8.1	1.0
	O5	A:EA3302	3.3	7.6	1.0
	CG2	A:VAL143	3.5	8.9	1.0
	CD2	A:LEU198	3.6	12.3	1.0
	CD1	A:LEU141	3.7	9.7	1.0
	CG1	A:VAL121	3.9	9.9	1.0
	C8	A:EA3302	4.0	8.7	1.0
	CG2	A:VAL121	4.0	9.5	1.0
	C10	A:EA3302	4.0	8.1	1.0
	CG2	A:VAL207	4.3	9.3	1.0
	C9	A:EA3302	4.6	9.6	1.0
	CB	A:VAL121	4.6	9.1	1.0
	CA	A:LEU198	4.7	7.7	1.0
	CG	A:LEU198	4.7	10.9	1.0
	CB	A:VAL143	4.8	9.2	1.0
	CB	A:LEU198	4.8	9.2	1.0
	N1	A:EA3302	4.8	7.1	1.0

Reference:

D.Sribar, M.Grabowski, M.S.Murgueitio, M.Bermudez, G.Weindl, G.Wolber. Identification and Characterization of A Novel Chemotype For Human TLR8 Inhibitors. Eur.J.Med.Chem. V. 179 744 2019.
ISSN: ISSN 0223-5234
PubMed: 31284084
DOI: 10.1016/J.EJMECH.2019.06.084

Page generated: Mon Jul 29 14:23:41 2024

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