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Zinc in PDB 5ll4: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide

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

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide, PDB code: 5ll4 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) 41.17 / 1.12
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 42.110, 41.174, 72.084, 90.00, 104.21, 90.00
R / Rfree (%) 13.1 / 17.1

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide (pdb code 5ll4). 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 II with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide, PDB code: 5ll4:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5ll4

Go back to Zinc Binding Sites List in 5ll4
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide


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 II with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:6.5
occ:1.00
N10 A:6YH306 1.9 6.9 1.0
NE2 A:HIS96 2.0 7.2 1.0
NE2 A:HIS94 2.0 6.7 1.0
ND1 A:HIS119 2.0 6.0 1.0
CE1 A:HIS119 3.0 6.9 1.0
CD2 A:HIS96 3.0 6.9 1.0
CD2 A:HIS94 3.0 7.9 1.0
CE1 A:HIS96 3.0 8.1 1.0
S7 A:6YH306 3.0 7.0 1.0
O8 A:6YH306 3.0 7.2 1.0
CE1 A:HIS94 3.0 7.3 1.0
CG A:HIS119 3.1 5.9 1.0
CB A:HIS119 3.6 6.5 1.0
O A:HOH646 3.7 26.0 1.0
OG1 A:THR199 3.9 7.0 1.0
OE1 A:GLU106 4.0 7.4 1.0
NE2 A:HIS119 4.1 6.5 1.0
O9 A:6YH306 4.1 7.4 1.0
C1 A:6YH306 4.1 8.8 1.0
CG A:HIS96 4.2 7.3 1.0
CG A:HIS94 4.2 7.8 1.0
ND1 A:HIS96 4.2 8.3 1.0
ND1 A:HIS94 4.2 7.8 1.0
CD2 A:HIS119 4.2 6.5 1.0
C6 A:6YH306 4.8 10.8 1.0
CD A:GLU106 4.9 7.4 1.0
C2 A:6YH306 5.0 9.2 1.0

Zinc binding site 2 out of 2 in 5ll4

Go back to Zinc Binding Sites List in 5ll4
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide


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 II with 4-(1H- Benzimidazol-1-Ylacetyl)Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:7.1
occ:1.00
N10 B:6YH305 1.9 7.2 1.0
NE2 B:HIS94 2.0 7.4 1.0
NE2 B:HIS96 2.0 7.7 1.0
ND1 B:HIS119 2.0 6.6 1.0
CE1 B:HIS119 2.9 7.0 1.0
CD2 B:HIS96 3.0 7.4 1.0
CD2 B:HIS94 3.0 7.3 1.0
O8 B:6YH305 3.0 8.0 1.0
CE1 B:HIS94 3.0 7.8 1.0
S7 B:6YH305 3.0 7.5 1.0
CE1 B:HIS96 3.0 8.6 1.0
CG B:HIS119 3.1 6.5 1.0
CB B:HIS119 3.5 7.1 1.0
O B:HOH827 3.7 27.4 1.0
OG1 B:THR199 3.9 7.8 1.0
OE1 B:GLU106 4.0 7.8 1.0
C1 B:6YH305 4.1 9.4 1.0
NE2 B:HIS119 4.1 6.9 1.0
O9 B:6YH305 4.1 7.9 1.0
CG B:HIS94 4.2 8.2 1.0
ND1 B:HIS94 4.2 8.3 1.0
ND1 B:HIS96 4.2 8.5 1.0
CG B:HIS96 4.2 8.3 1.0
CD2 B:HIS119 4.2 7.0 1.0
C2 B:6YH305 4.8 11.0 1.0
CD B:GLU106 4.9 7.8 1.0
C6 B:6YH305 5.0 9.8 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: Wed Dec 16 06:29:32 2020

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