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Chlorine in PDB 3m67: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-[(6,7-Dihydro-1H-[1,4]Dioxino[2,3-F]Benzimidazol-2- Ylsulfanyl)Acetyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-[(6,7-Dihydro-1H-[1,4]Dioxino[2,3-F]Benzimidazol-2- Ylsulfanyl)Acetyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-[(6,7-Dihydro-1H-[1,4]Dioxino[2,3-F]Benzimidazol-2- Ylsulfanyl)Acetyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-[(6,7-Dihydro-1H-[1,4]Dioxino[2,3-F]Benzimidazol-2- Ylsulfanyl)Acetyl]Benzenesulfonamide, PDB code: 3m67 was solved by S.Grazulis, E.Manakova, D.Golovenko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.13 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.972, 41.007, 71.681, 90.00, 104.43, 90.00
R / Rfree (%) 17.6 / 22.8

Other elements in 3m67:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-[(6,7-Dihydro-1H-[1,4]Dioxino[2,3-F]Benzimidazol-2- Ylsulfanyl)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-[(6,7-Dihydro-1H-[1,4]Dioxino[2,3-F]Benzimidazol-2- Ylsulfanyl)Acetyl]Benzenesulfonamide (pdb code 3m67). 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-[(6,7-Dihydro-1H-[1,4]Dioxino[2,3-F]Benzimidazol-2- Ylsulfanyl)Acetyl]Benzenesulfonamide, PDB code: 3m67:

Chlorine binding site 1 out of 1 in 3m67

Go back to Chlorine Binding Sites List in 3m67
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- Chloro-5-[(6,7-Dihydro-1H-[1,4]Dioxino[2,3-F]Benzimidazol-2- Ylsulfanyl)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-[(6,7-Dihydro-1H-[1,4]Dioxino[2,3-F]Benzimidazol-2- Ylsulfanyl)Acetyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl262

b:16.3
occ:1.00
 CL26 A:E36262 0.0 16.3 1.0
C21 A:E36262 1.7 12.4 1.0
C22 A:E36262 2.7 12.9 1.0
C20 A:E36262 2.7 11.4 1.0
O25 A:E36262 3.2 11.7 1.0
S24 A:E36262 3.2 12.3 1.0
O27 A:E36262 3.2 13.1 1.0
CD2 A:LEU198 3.4 12.6 1.0
CG2 A:VAL143 3.5 12.1 1.0
CD1 A:LEU141 3.7 13.6 1.0
CG1 A:VAL121 3.9 10.8 1.0
C19 A:E36262 3.9 15.2 1.0
CG2 A:VAL121 4.0 8.6 1.0
C23 A:E36262 4.0 14.4 1.0
CG2 A:VAL207 4.3 11.5 1.0
C18 A:E36262 4.5 15.2 1.0
CB A:VAL121 4.5 10.7 1.0
CG A:LEU198 4.6 15.3 1.0
CA A:LEU198 4.7 11.2 1.0
CB A:VAL143 4.8 10.0 1.0
N28 A:E36262 4.9 12.9 1.0
CB A:LEU198 4.9 12.5 1.0

Reference:

E.Capkauskaite, L.Baranauskiene, D.Golovenko, E.Manakova, S.Grazulis, S.Tumkevicius, D.Matulis. Indapamide-Like Benzenesulfonamides As Inhibitors of Carbonic Anhydrases I, II, VII, and XIII Bioorg.Med.Chem. V. 18 7357 2010.
ISSN: ISSN 0968-0896
PubMed: 20926301
DOI: 10.1016/J.BMC.2010.09.016
Page generated: Sat Dec 12 09:54:26 2020

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