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Zinc in PDB 5llh: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 5llh was solved by E.Manakova, A.Smirnov, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 14.72 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.239, 41.089, 71.854, 90.00, 104.39, 90.00
R / Rfree (%) 18.2 / 24.2

Other elements in 5llh:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide (pdb code 5llh). 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 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 5llh:

Zinc binding site 1 out of 1 in 5llh

Go back to Zinc Binding Sites List in 5llh
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide


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-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.1
occ:1.00
 NE2 A:HIS96 1.9 7.0 1.0
NE2 A:HIS94 2.0 6.0 1.0
N10 A:V49302 2.1 11.1 1.0
ND1 A:HIS119 2.1 6.1 1.0
CD2 A:HIS94 2.8 6.0 1.0
CD2 A:HIS96 2.9 6.9 1.0
CE1 A:HIS96 3.0 6.9 1.0
CE1 A:HIS94 3.1 6.2 1.0
CE1 A:HIS119 3.1 6.7 1.0
CG A:HIS119 3.1 6.4 1.0
S7 A:V49302 3.2 10.7 1.0
O8 A:V49302 3.3 8.8 1.0
CB A:HIS119 3.5 5.9 1.0
F14 A:V49302 3.6 12.7 1.0
OE1 A:GLU106 3.9 5.7 1.0
C5 A:V49302 4.0 11.5 1.0
CG A:HIS94 4.0 6.3 1.0
C4 A:V49302 4.1 13.4 1.0
CG A:HIS96 4.1 6.8 1.0
OG1 A:THR199 4.1 6.0 1.0
ND1 A:HIS96 4.1 7.1 1.0
ND1 A:HIS94 4.1 6.3 1.0
NE2 A:HIS119 4.3 6.1 1.0
CD2 A:HIS119 4.3 5.9 1.0
O9 A:V49302 4.4 10.4 1.0
CD A:GLU106 4.8 6.2 1.0
CA A:HIS119 4.9 6.4 1.0
CH2 A:TRP209 5.0 5.7 1.0

Reference:

A.Smirnov, A.Zubriene, E.Manakova, S.Grazulis, D.Matulis. Crystal Structure Correlations with the Intrinsic Thermodynamics of Human Carbonic Anhydrase Inhibitor Binding. Peerj V. 6 E4412 2018.
ISSN: ESSN 2167-8359
PubMed: 29503769
DOI: 10.7717/PEERJ.4412
Page generated: Sun Oct 27 21:08:16 2024

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