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Chlorine in PDB 5ll9: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide, PDB code: 5ll9 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) 73.19 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.298, 73.887, 91.285, 90.00, 108.76, 90.00
R / Rfree (%) 17.1 / 20.4

Other elements in 5ll9:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide (pdb code 5ll9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide, PDB code: 5ll9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ll9

Go back to Chlorine Binding Sites List in 5ll9
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide


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 XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:15.1
occ:1.00
 CL1 A:6YQ302 0.0 15.1 1.0
C6 A:6YQ302 1.7 13.7 1.0
C5 A:6YQ302 2.7 15.7 1.0
C1 A:6YQ302 2.8 12.3 1.0
S7 A:6YQ302 3.3 12.1 1.0
O9 A:6YQ302 3.3 9.9 1.0
O8 A:6YQ302 3.3 11.2 1.0
CG2 A:VAL141 3.3 9.5 1.0
CG A:LEU197 3.8 12.4 1.0
CG1 A:VAL119 3.8 10.3 1.0
CG2 A:VAL206 3.9 8.1 1.0
C4 A:6YQ302 4.0 19.2 1.0
CD1 A:LEU139 4.1 13.0 1.0
CG2 A:VAL119 4.1 10.2 1.0
C2 A:6YQ302 4.1 13.5 1.0
CA A:LEU197 4.5 8.8 1.0
CB A:LEU197 4.5 10.6 1.0
CB A:VAL119 4.6 9.7 1.0
C3 A:6YQ302 4.6 17.8 1.0
CD2 A:LEU197 4.6 12.5 1.0
CD1 A:LEU197 4.6 13.9 1.0
CB A:VAL141 4.8 9.3 1.0
N10 A:6YQ302 4.8 10.8 1.0
CB A:LEU139 4.9 10.8 1.0
CG1 A:VAL206 4.9 9.2 1.0

Chlorine binding site 2 out of 4 in 5ll9

Go back to Chlorine Binding Sites List in 5ll9
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide


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 XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:15.9
occ:1.00
 CL1 B:6YQ302 0.0 15.9 1.0
C6 B:6YQ302 1.7 15.2 1.0
C5 B:6YQ302 2.7 16.8 1.0
C1 B:6YQ302 2.8 12.3 1.0
CG2 B:VAL141 3.2 10.0 1.0
O8 B:6YQ302 3.2 9.9 1.0
O9 B:6YQ302 3.2 7.8 1.0
S7 B:6YQ302 3.3 9.7 1.0
CG2 B:VAL206 3.9 11.3 1.0
C4 B:6YQ302 4.0 16.8 1.0
CG B:LEU197 4.0 11.6 1.0
CG1 B:VAL119 4.0 10.3 1.0
CD1 B:LEU139 4.0 14.9 1.0
C2 B:6YQ302 4.1 15.4 1.0
CG2 B:VAL119 4.1 8.9 1.0
CD1 B:LEU197 4.1 16.1 1.0
CA B:LEU197 4.5 8.7 1.0
C3 B:6YQ302 4.6 15.7 1.0
CB B:VAL141 4.7 9.1 1.0
CB B:VAL119 4.7 8.6 1.0
CB B:LEU197 4.7 9.4 1.0
CG1 B:VAL206 4.7 11.3 1.0
CB B:LEU139 4.9 14.1 1.0
N10 B:6YQ302 4.9 10.6 1.0
CB B:VAL206 5.0 9.2 1.0

Chlorine binding site 3 out of 4 in 5ll9

Go back to Chlorine Binding Sites List in 5ll9
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:14.9
occ:1.00
 CL1 C:6YQ302 0.0 14.9 1.0
C6 C:6YQ302 1.7 14.3 1.0
C5 C:6YQ302 2.7 18.6 1.0
C1 C:6YQ302 2.7 13.6 1.0
CG2 C:VAL141 3.3 11.8 1.0
S7 C:6YQ302 3.3 12.5 1.0
O9 C:6YQ302 3.3 10.6 1.0
O8 C:6YQ302 3.3 11.8 1.0
CG C:LEU197 3.8 11.9 1.0
CG1 C:VAL119 3.8 12.5 1.0
CG2 C:VAL206 3.9 8.6 1.0
C4 C:6YQ302 4.0 20.1 1.0
C2 C:6YQ302 4.0 15.3 1.0
CD1 C:LEU139 4.0 14.5 1.0
CG2 C:VAL119 4.2 12.7 1.0
CA C:LEU197 4.4 10.2 1.0
C3 C:6YQ302 4.5 17.6 1.0
CB C:LEU197 4.5 10.9 1.0
CD2 C:LEU197 4.5 12.3 1.0
CB C:VAL119 4.6 10.4 1.0
CD1 C:LEU197 4.6 13.3 1.0
CB C:VAL141 4.7 9.9 1.0
CG1 C:VAL206 4.8 8.3 1.0
CB C:LEU139 4.8 10.9 1.0
N10 C:6YQ302 4.9 12.8 1.0
CG C:LEU139 5.0 12.5 1.0
CB C:VAL206 5.0 8.3 1.0

Chlorine binding site 4 out of 4 in 5ll9

Go back to Chlorine Binding Sites List in 5ll9
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:12.5
occ:1.00
 CL1 D:6YQ302 0.0 12.5 1.0
C6 D:6YQ302 1.7 11.6 1.0
C5 D:6YQ302 2.6 14.1 1.0
C1 D:6YQ302 2.8 10.3 1.0
O9 D:6YQ302 3.2 8.2 1.0
S7 D:6YQ302 3.3 9.4 1.0
CG2 D:VAL141 3.3 10.3 1.0
O8 D:6YQ302 3.3 8.7 1.0
CG2 D:VAL206 3.9 10.2 1.0
CG1 D:VAL119 3.9 8.3 1.0
C4 D:6YQ302 3.9 15.4 1.0
CD1 D:LEU139 4.0 11.3 1.0
C2 D:6YQ302 4.1 14.3 1.0
CG D:LEU197 4.1 10.0 1.0
CG2 D:VAL119 4.2 7.6 1.0
C3 D:6YQ302 4.5 14.4 1.0
CA D:LEU197 4.5 7.9 1.0
CG1 D:VAL206 4.6 8.9 1.0
CD1 D:LEU197 4.6 12.6 1.0
CB D:VAL119 4.7 6.9 1.0
CB D:LEU139 4.7 9.8 1.0
CB D:VAL141 4.7 8.6 1.0
CB D:LEU197 4.8 8.3 1.0
N10 D:6YQ302 4.9 9.0 1.0
CB D:VAL206 4.9 8.2 1.0
CG D:LEU139 4.9 9.3 1.0
CD2 D:LEU197 5.0 11.8 1.0

Reference:

E.Capkauskaite, V.Linkuviene, A.Smirnov, G.Milinaviciute, D.Timm, A.Kasiliauskaite, E.Manakova, S.Grazulis, D.Matulis. Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases Chemistryselect 2017.
ISSN: ESSN 2365-6549
DOI: 10.1002/SLCT.201700531
Page generated: Fri Jul 26 11:43:22 2024

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