Chlorine in PDB 4kni: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl) Sulfanyl]Acetyl}Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl) Sulfanyl]Acetyl}Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl) Sulfanyl]Acetyl}Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl) Sulfanyl]Acetyl}Benzenesulfonamide, PDB code: 4kni 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)*	17.60 / 1.80
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.084, 40.998, 71.790, 90.00, 104.11, 90.00
*R / R_free (%)*	16.3 / 22.5

Other elements in 4kni:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl) Sulfanyl]Acetyl}Benzenesulfonamide 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 2- Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl) Sulfanyl]Acetyl}Benzenesulfonamide (pdb code 4kni). 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 2- Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl) Sulfanyl]Acetyl}Benzenesulfonamide, PDB code: 4kni:

Chlorine binding site 1 out of 1 in 4kni

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Chlorine Binding Sites List in 4kni

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl) Sulfanyl]Acetyl}Benzenesulfonamide

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 2- Chloro-4-{[(4,6-Dimethylpyrimidin-2-Yl) Sulfanyl]Acetyl}Benzenesulfonamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl305 b:18.2 occ:1.00	CL1	A:E1E305	0.0	18.2	1.0
	C3	A:E1E305	1.8	17.3	1.0
	C2	A:E1E305	2.7	19.8	1.0
	C4	A:E1E305	2.8	18.5	1.0
	O8	A:E1E305	3.2	9.7	1.0
	S6	A:E1E305	3.2	13.7	1.0
	O7	A:E1E305	3.4	12.4	1.0
	CD1	A:LEU141	3.6	11.5	1.0
	CG2	A:VAL143	3.6	8.7	1.0
	CD2	A:LEU198	3.6	11.7	1.0
	CG1	A:VAL121	3.7	8.2	1.0
	CG2	A:VAL121	3.8	8.5	1.0
	C5	A:E1E305	4.1	19.5	1.0
	C22	A:E1E305	4.1	21.5	1.0
	CB	A:VAL121	4.4	10.0	1.0
	CG2	A:VAL207	4.4	10.9	1.0
	CG	A:LEU198	4.6	16.2	1.0
	C1	A:E1E305	4.6	20.8	1.0
	CA	A:LEU198	4.7	9.8	1.0
	CB	A:LEU198	4.7	11.2	1.0
	C21	A:E1E305	4.7	36.9	1.0
	CB	A:VAL143	4.9	8.1	1.0
	N11	A:E1E305	4.9	10.5	1.0
	CD1	A:LEU198	5.0	18.3	1.0
	CG	A:LEU141	5.0	12.3	1.0

Reference:

E.Capkauskaite, A.Zubriene, A.Smirnov, J.Torresan, M.Kisonaite, J.Kazokaite, J.Gylyte, V.Michailoviene, V.Jogaite, E.Manakova, S.Grazulis, S.Tumkevicius, D.Matulis. Benzenesulfonamides with Pyrimidine Moiety As Inhibitors of Human Carbonic Anhydrases I, II, VI, VII, XII, and XIII Bioorg.Med.Chem. V. 21 6937 2013.
ISSN: ISSN 0968-0896
PubMed: 24103428
DOI: 10.1016/J.BMC.2013.09.029

Page generated: Sun Jul 21 18:18:33 2024

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