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Zinc in PDB 5drs: Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5drs 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) 40.74 / 1.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.011, 40.891, 71.626, 90.00, 104.11, 90.00
R / Rfree (%) 14.4 / 17.3

Other elements in 5drs:

The structure of Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 5drs). 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 Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5drs:

Zinc binding site 1 out of 1 in 5drs

Go back to Zinc Binding Sites List in 5drs
Zinc binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.4
occ:1.00
 N4 A:5EF305 1.9 11.9 1.0
NE2 A:HIS94 2.0 7.9 1.0
NE2 A:HIS96 2.0 7.3 1.0
ND1 A:HIS119 2.0 6.7 1.0
CE1 A:HIS119 3.0 7.5 1.0
CD2 A:HIS94 3.0 8.5 1.0
CD2 A:HIS96 3.0 7.3 1.0
CE1 A:HIS96 3.0 8.5 1.0
CE1 A:HIS94 3.1 8.1 1.0
CG A:HIS119 3.1 6.9 1.0
S1 A:5EF305 3.1 17.6 1.0
O3 A:5EF305 3.1 15.2 1.0
CB A:HIS119 3.6 7.2 1.0
O A:HOH457 3.7 23.2 1.0
OG1 A:THR199 3.8 7.9 1.0
OE1 A:GLU106 4.0 7.7 1.0
O2 A:5EF305 4.1 14.6 1.0
NE2 A:HIS119 4.1 7.1 1.0
ND1 A:HIS94 4.1 8.1 1.0
CG A:HIS94 4.2 7.8 1.0
ND1 A:HIS96 4.2 8.7 1.0
CG A:HIS96 4.2 7.7 1.0
CD2 A:HIS119 4.2 7.1 1.0
C5 A:5EF305 4.4 21.6 1.0
O A:HOH581 4.4 27.3 1.0
CD A:GLU106 4.9 7.8 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 14:54:59 2024

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