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

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 XIII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide, PDB code: 5lla 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) 79.64 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.023, 57.276, 159.284, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.3

Other elements in 5lla:

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

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide (pdb code 5lla). 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 XIII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide, PDB code: 5lla:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5lla

Go back to Chlorine Binding Sites List in 5lla
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 XIII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:27.9
occ:1.00
 CL1 B:6YQ302 0.0 27.9 1.0
C6 B:6YQ302 1.8 25.1 1.0
C5 B:6YQ302 2.7 28.7 1.0
C1 B:6YQ302 2.7 25.0 1.0
S7 B:6YQ302 3.3 22.7 1.0
CG2 B:VAL145 3.3 13.7 1.0
O9 B:6YQ302 3.4 25.7 1.0
O8 B:6YQ302 3.6 21.1 1.0
CG1 B:VAL123 3.8 12.4 1.0
CG2 B:VAL123 3.9 11.2 1.0
CD1 B:LEU200 3.9 18.7 1.0
CG B:LEU200 4.0 18.4 1.0
C2 B:6YQ302 4.0 27.0 1.0
C4 B:6YQ302 4.0 30.0 1.0
CD1 B:LEU143 4.1 14.8 1.0
CG2 B:VAL209 4.1 13.6 1.0
CB B:VAL123 4.5 10.8 1.0
C3 B:6YQ302 4.5 27.9 1.0
CA B:LEU200 4.6 13.8 1.0
CB B:VAL145 4.7 12.3 1.0
CB B:LEU200 4.7 14.1 1.0
CG1 B:VAL145 5.0 14.7 1.0

Chlorine binding site 2 out of 2 in 5lla

Go back to Chlorine Binding Sites List in 5lla
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII 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 XIII with 4-(1H- Benzimidazol-1-Ylacetyl)-2-Chlorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:23.9
occ:1.00
 CL1 A:6YQ302 0.0 23.9 1.0
C6 A:6YQ302 1.7 25.3 1.0
C5 A:6YQ302 2.7 28.5 1.0
C1 A:6YQ302 2.7 21.1 1.0
S7 A:6YQ302 3.3 19.8 1.0
O9 A:6YQ302 3.3 18.5 1.0
O8 A:6YQ302 3.5 18.1 1.0
CG2 A:VAL145 3.6 11.6 1.0
CD1 A:LEU200 3.7 19.1 1.0
CG A:LEU200 3.9 19.0 1.0
CG2 A:VAL123 3.9 11.7 1.0
CG1 A:VAL123 3.9 10.5 1.0
C4 A:6YQ302 4.0 35.1 1.0
C2 A:6YQ302 4.0 23.9 1.0
CD1 A:LEU143 4.1 11.8 1.0
CG2 A:VAL209 4.3 12.7 1.0
CA A:LEU200 4.5 10.5 1.0
C3 A:6YQ302 4.5 27.1 1.0
CB A:VAL123 4.5 10.0 1.0
CB A:LEU200 4.6 12.4 1.0
CB A:VAL145 4.9 11.4 1.0
CD2 A:LEU200 5.0 15.5 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 11:43:46 2024

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