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Zinc 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:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5lla

Go back to Zinc Binding Sites List in 5lla
Zinc 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 Zinc with other atoms in the Zn 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:Zn301

b:12.2
occ:1.00
 N10 B:6YQ302 1.9 21.5 1.0
ND1 B:HIS121 2.0 10.2 1.0
NE2 B:HIS98 2.0 9.1 1.0
NE2 B:HIS96 2.0 15.2 1.0
O8 B:6YQ302 2.5 21.1 1.0
CD2 B:HIS96 3.0 11.3 1.0
CE1 B:HIS121 3.0 12.1 1.0
CG B:HIS121 3.0 8.9 1.0
CD2 B:HIS98 3.0 14.7 1.0
CE1 B:HIS98 3.0 12.6 1.0
S7 B:6YQ302 3.1 22.7 1.0
CE1 B:HIS96 3.1 12.5 1.0
CB B:HIS121 3.5 11.0 1.0
OG1 B:THR201 3.6 12.0 1.0
O9 B:6YQ302 4.1 25.7 1.0
NE2 B:HIS121 4.1 9.3 1.0
C1 B:6YQ302 4.2 25.0 1.0
ND1 B:HIS96 4.2 11.2 1.0
CG B:HIS96 4.2 10.5 1.0
OE1 B:GLU108 4.2 13.6 1.0
CD2 B:HIS121 4.2 9.3 1.0
ND1 B:HIS98 4.2 12.9 1.0
CG B:HIS98 4.2 11.8 1.0
C2 B:6YQ302 4.2 27.0 1.0
CB B:THR201 4.9 11.4 1.0
CA B:HIS121 4.9 10.5 1.0

Zinc binding site 2 out of 2 in 5lla

Go back to Zinc Binding Sites List in 5lla
Zinc 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 Zinc with other atoms in the Zn 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:Zn301

b:11.4
occ:1.00
 N10 A:6YQ302 1.8 19.4 1.0
NE2 A:HIS98 2.0 7.8 1.0
NE2 A:HIS96 2.0 10.5 1.0
ND1 A:HIS121 2.1 12.5 1.0
O8 A:6YQ302 2.7 18.1 1.0
CE1 A:HIS121 2.9 9.5 1.0
CE1 A:HIS98 2.9 10.2 1.0
S7 A:6YQ302 3.0 19.8 1.0
CD2 A:HIS96 3.0 11.0 1.0
CD2 A:HIS98 3.1 10.9 1.0
CE1 A:HIS96 3.1 10.8 1.0
CG A:HIS121 3.1 9.7 1.0
CB A:HIS121 3.5 9.9 1.0
OG1 A:THR201 3.7 10.6 1.0
O9 A:6YQ302 4.0 18.5 1.0
C1 A:6YQ302 4.0 21.1 1.0
C2 A:6YQ302 4.1 23.9 1.0
NE2 A:HIS121 4.1 9.2 1.0
OE1 A:GLU108 4.1 13.0 1.0
ND1 A:HIS98 4.1 10.6 1.0
CG A:HIS98 4.2 11.8 1.0
CG A:HIS96 4.2 10.6 1.0
ND1 A:HIS96 4.2 11.6 1.0
CD2 A:HIS121 4.2 9.4 1.0
CA A:HIS121 5.0 10.6 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: Sun Oct 27 21:07:31 2024

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