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

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

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

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide, PDB code: 5doh 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) 69.66 / 1.05
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 42.162, 41.157, 71.854, 90.00, 104.19, 90.00
R / Rfree (%) 14.4 / 17.2

Other elements in 5doh:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide 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-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide (pdb code 5doh). 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 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide, PDB code: 5doh:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5doh

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

b:7.1
occ:1.00
 N4 A:5DU304 1.4 12.0 1.0
NE2 A:HIS94 2.0 7.6 1.0
ND1 A:HIS119 2.0 6.5 1.0
NE2 A:HIS96 2.0 7.4 1.0
S1 A:5DU304 2.7 16.2 1.0
O2 A:5DU304 2.8 11.3 1.0
CE1 A:HIS119 2.9 6.8 1.0
CD2 A:HIS96 3.0 7.3 1.0
CD2 A:HIS94 3.0 7.6 1.0
CE1 A:HIS94 3.0 7.9 1.0
CE1 A:HIS96 3.1 7.8 1.0
CG A:HIS119 3.1 6.5 1.0
CB A:HIS119 3.6 7.1 1.0
O3 A:5DU304 3.7 16.4 1.0
OG1 A:THR199 3.9 7.2 1.0
OE1 A:GLU106 4.0 7.8 1.0
C5 A:5DU304 4.0 18.2 1.0
NE2 A:HIS119 4.1 7.0 1.0
N14 A:5DU304 4.1 29.3 1.0
ND1 A:HIS94 4.2 8.2 1.0
CG A:HIS94 4.2 7.9 1.0
ND1 A:HIS96 4.2 8.4 1.0
CG A:HIS96 4.2 7.5 1.0
CD2 A:HIS119 4.2 7.0 1.0
C20 A:5DU304 4.3 21.7 1.0
C10 A:5DU304 4.5 20.6 1.0
C21 A:5DU304 4.9 23.8 1.0
CD A:GLU106 4.9 7.7 1.0

Zinc binding site 2 out of 2 in 5doh

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

b:7.1
occ:1.00
 N4 B:5DU304 2.0 17.9 1.0
NE2 B:HIS94 2.0 7.9 1.0
ND1 B:HIS119 2.0 6.5 1.0
NE2 B:HIS96 2.0 7.1 1.0
O2 B:5DU304 2.7 23.5 1.0
CE1 B:HIS119 2.9 7.3 1.0
CD2 B:HIS96 3.0 7.4 1.0
CD2 B:HIS94 3.0 7.8 1.0
S1 B:5DU304 3.0 16.6 1.0
CE1 B:HIS94 3.0 8.0 1.0
CE1 B:HIS96 3.0 8.1 1.0
CG B:HIS119 3.1 6.6 1.0
CB B:HIS119 3.6 6.5 1.0
OG1 B:THR199 3.9 7.6 1.0
N14 B:5DU304 3.9 24.6 1.0
OE1 B:GLU106 4.0 7.3 1.0
C5 B:5DU304 4.0 18.0 1.0
NE2 B:HIS119 4.1 7.1 1.0
O3 B:5DU304 4.1 21.1 1.0
ND1 B:HIS94 4.2 8.3 1.0
CG B:HIS94 4.2 7.9 1.0
ND1 B:HIS96 4.2 8.3 1.0
CG B:HIS96 4.2 7.6 1.0
CD2 B:HIS119 4.2 7.0 1.0
C10 B:5DU304 4.3 19.9 1.0
C20 B:5DU304 4.3 18.2 1.0
CD B:GLU106 4.9 7.7 1.0
C21 B:5DU304 5.0 18.9 1.0
C19 B:5DU304 5.0 17.8 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 14:52:38 2024

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