Chlorine in PDB 6g6t: Crystal Structure of Human Carbonic Anhydrase Isozyme II with N-Butyl- 2,4-Dichloro-5-Sulfamoyl-Benzamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with N-Butyl- 2,4-Dichloro-5-Sulfamoyl-Benzamide:
4.2.1.1;

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with N-Butyl- 2,4-Dichloro-5-Sulfamoyl-Benzamide, PDB code: 6g6t 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)	39.71 / 1.12
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.057, 41.196, 72.094, 90.00, 104.19, 90.00
R / Rfree (%)	14.3 / 17.7

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with N-Butyl- 2,4-Dichloro-5-Sulfamoyl-Benzamide also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with N-Butyl- 2,4-Dichloro-5-Sulfamoyl-Benzamide (pdb code 6g6t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with N-Butyl- 2,4-Dichloro-5-Sulfamoyl-Benzamide, PDB code: 6g6t:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with N-Butyl- 2,4-Dichloro-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 N-Butyl- 2,4-Dichloro-5-Sulfamoyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:30.4 occ:1.00 CL1 A:ENN304 0.0 30.4 1.0 C3 A:ENN304 1.7 10.3 1.0 C2 A:ENN304 2.6 9.7 1.0 C4 A:ENN304 2.7 9.5 1.0 C13 A:ENN304 3.0 12.1 1.0 O14 A:ENN304 3.1 14.0 1.0 O A:HOH615 3.4 23.3 1.0 O A:HOH540 3.5 23.5 1.0 CZ A:PHE131 3.8 13.4 1.0 NE2 A:GLN92 3.8 13.1 1.0 C1 A:ENN304 3.9 8.5 1.0 C5 A:ENN304 4.0 7.9 1.0 N15 A:ENN304 4.0 14.3 1.0 O A:HOH428 4.0 28.2 1.0 C18 A:ENN304 4.1 47.9 1.0 CE2 A:PHE131 4.4 15.5 1.0 C6 A:ENN304 4.5 7.4 1.0 CE1 A:PHE131 4.7 11.7 1.0 C16 A:ENN304 4.9 21.1 1.0 CD2 A:LEU198 4.9 15.7 1.0 C19 A:ENN304 5.0 48.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with N-Butyl- 2,4-Dichloro-5-Sulfamoyl-Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Carbonic Anhydrase Isozyme II with N-Butyl- 2,4-Dichloro-5-Sulfamoyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:8.7 occ:1.00 CL2 A:ENN304 0.0 8.7 1.0 C1 A:ENN304 1.7 8.5 1.0 C2 A:ENN304 2.7 9.7 1.0 C6 A:ENN304 2.7 7.4 1.0 O9 A:ENN304 3.2 6.5 1.0 O10 A:ENN304 3.2 6.3 1.0 S7 A:ENN304 3.2 6.3 1.0 CG2 A:VAL143 3.5 9.2 1.0 CD1 A:LEU141 3.7 8.1 1.0 CD1 A:LEU198 3.7 12.0 1.0 CG1 A:VAL121 3.9 8.3 1.0 C3 A:ENN304 4.0 10.3 1.0 CG A:LEU198 4.0 13.1 1.0 CG2 A:VAL121 4.0 7.8 1.0 C5 A:ENN304 4.0 7.9 1.0 CG2 A:VAL207 4.3 8.1 1.0 C4 A:ENN304 4.5 9.5 1.0 CA A:LEU198 4.5 6.5 1.0 CB A:VAL121 4.6 7.0 1.0 CB A:LEU198 4.8 8.0 1.0 N8 A:ENN304 4.8 6.2 1.0 CB A:VAL143 4.8 6.8 1.0

A.Zaksauskas, E.Capkauskaite, L.Jezepcikas, V.Linkuviene, M.Kisonaite, A.Smirnov, E.Manakova, S.Grazulis, D.Matulis. Design of Two-Tail Compounds with Rotationally Fixed Benzenesulfonamide Ring As Inhibitors of Carbonic Anhydrases. Eur J Med Chem V. 156 61 2018.
ISSN: ISSN 1768-3254
PubMed: 30006175
DOI: 10.1016/J.EJMECH.2018.06.059