Chlorine in PDB 3s9t: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-{[(4,6-Dimethyl-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-{[(4,6-Dimethyl-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-{[(4,6-Dimethyl-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-{[(4,6-Dimethyl-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide, PDB code: 3s9t was solved by S.Grazulis, E.Manakova, G.Tamulaitiene, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	69.67 / 1.30
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.012, 41.058, 71.839, 90.00, 104.15, 90.00
*R / R_free (%)*	14.3 / 19.2

Other elements in 3s9t:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-{[(4,6-Dimethyl-2-Pyrimidinyl) 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-5-{[(4,6-Dimethyl-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide (pdb code 3s9t). 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-5-{[(4,6-Dimethyl-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide, PDB code: 3s9t:

Chlorine binding site 1 out of 1 in 3s9t

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Chlorine Binding Sites List in 3s9t

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-{[(4,6-Dimethyl-2-Pyrimidinyl) 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-5-{[(4,6-Dimethyl-2-Pyrimidinyl) Sulfanyl]Acetyl}Benzenesulfonamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl266 b:10.3 occ:1.00	CL21	A:E49266	0.0	10.3	1.0
	C16	A:E49266	1.7	10.8	1.0
	C17	A:E49266	2.6	10.5	1.0
	C15	A:E49266	2.7	7.8	1.0
	O20	A:E49266	3.2	7.9	1.0
	O22	A:E49266	3.2	9.5	1.0
	S19	A:E49266	3.2	7.9	1.0
	CG2	A:VAL143	3.5	9.3	1.0
	CD2	A:LEU198	3.5	12.3	1.0
	CD1	A:LEU141	3.7	8.7	1.0
	CG1	A:VAL121	3.8	9.3	1.0
	C18	A:E49266	3.8	10.1	1.0
	C14	A:E49266	3.9	9.0	1.0
	CG2	A:VAL121	4.0	8.9	1.0
	CG2	A:VAL207	4.4	8.1	1.0
	C13	A:E49266	4.4	9.2	1.0
	CB	A:VAL121	4.5	7.9	1.0
	CA	A:LEU198	4.7	6.7	1.0
	CG	A:LEU198	4.7	10.9	1.0
	N23	A:E49266	4.8	7.9	1.0
	CB	A:VAL143	4.8	7.5	1.0
	CB	A:LEU198	4.9	8.3	1.0
	CG1	A:VAL143	5.0	8.8	1.0

Reference:

E.Capkauskaite, A.Zubriene, L.Baranauskiene, G.Tamulaitiene, E.Manakova, V.Kairys, S.Grazulis, S.Tumkevicius, D.Matulis. Design of [(2-Pyrimidinylthio)Acetyl]Benzenesulfonamides As Inhibitors of Human Carbonic Anhydrases. Eur.J.Med.Chem. V. 51 259 2012.
ISSN: ISSN 0223-5234
PubMed: 22440859
DOI: 10.1016/J.EJMECH.2012.02.050

Page generated: Sun Jul 21 04:16:03 2024

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