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Zinc in PDB 5dog: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide, PDB code: 5dog 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) 22.87 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.228, 41.249, 72.351, 90.00, 104.29, 90.00
R / Rfree (%) 16.2 / 21.4

Other elements in 5dog:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide (pdb code 5dog). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide, PDB code: 5dog:

Zinc binding site 1 out of 1 in 5dog

Go back to Zinc Binding Sites List in 5dog
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide


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 2- (Benzylamino)-3,5,6-Trifluoro-4-[(2-Phenylethyl)Thio]Benzene- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:8.4
occ:1.00
 N10 A:5DT304 1.9 18.6 0.5
N10 A:5DT304 1.9 19.6 0.5
NE2 A:HIS94 2.0 6.9 1.0
NE2 A:HIS96 2.0 8.9 1.0
ND1 A:HIS119 2.1 7.0 1.0
O9 A:5DT304 2.8 24.7 0.5
S7 A:5DT304 2.8 27.1 0.5
CD2 A:HIS94 2.9 8.0 1.0
O9 A:5DT304 2.9 22.0 0.5
S7 A:5DT304 2.9 27.7 0.5
CE1 A:HIS119 3.0 6.6 1.0
CD2 A:HIS96 3.0 7.6 1.0
CE1 A:HIS96 3.0 8.6 1.0
CE1 A:HIS94 3.1 7.5 1.0
CG A:HIS119 3.1 6.7 1.0
CB A:HIS119 3.5 6.3 1.0
N25 A:5DT304 3.8 21.6 0.5
C14 A:5DT304 3.8 26.0 0.5
N25 A:5DT304 3.9 22.7 0.5
OG1 A:THR199 3.9 6.8 1.0
C14 A:5DT304 3.9 25.4 0.5
C4 A:5DT304 4.0 28.1 0.5
OE1 A:GLU106 4.0 7.3 1.0
O8 A:5DT304 4.0 20.2 0.5
O8 A:5DT304 4.0 19.6 0.5
C20 A:5DT304 4.1 27.8 0.5
C4 A:5DT304 4.1 28.6 0.5
C20 A:5DT304 4.1 28.5 0.5
CG A:HIS94 4.1 7.2 1.0
NE2 A:HIS119 4.1 6.7 1.0
ND1 A:HIS94 4.2 7.7 1.0
ND1 A:HIS96 4.2 8.5 1.0
CG A:HIS96 4.2 8.5 1.0
CD2 A:HIS119 4.2 6.9 1.0
C5 A:5DT304 4.3 29.0 0.5
C5 A:5DT304 4.3 30.8 0.5
C15 A:5DT304 4.5 23.7 0.5
C15 A:5DT304 4.5 23.9 0.5
CD A:GLU106 4.9 7.8 1.0
CA A:HIS119 5.0 6.4 1.0

Reference:

A.Zubriene, A.Smirnov, V.Dudutiene, D.D.Timm, J.Matuliene, V.Michailoviene, A.Zaksauskas, E.Manakova, S.Grazulis, D.Matulis. Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. Chemmedchem V. 12 161 2017.
ISSN: ESSN 1860-7187
PubMed: 28001003
DOI: 10.1002/CMDC.201600509
Page generated: Sun Oct 27 14:52:38 2024

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