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Zinc in PDB 5e2n: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5e2n 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) 54.18 / 1.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.087, 57.597, 159.749, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 21.2

Other elements in 5e2n:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]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 XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 5e2n). 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 XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5e2n:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5e2n

Go back to Zinc Binding Sites List in 5e2n
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-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 Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:11.4
occ:1.00
 N10 A:V14307 1.7 20.6 1.0
ND1 A:HIS121 2.0 12.8 1.0
NE2 A:HIS96 2.0 10.5 1.0
NE2 A:HIS98 2.0 9.8 1.0
CE1 A:HIS121 2.9 12.4 1.0
CD2 A:HIS98 3.0 12.5 1.0
S7 A:V14307 3.0 23.2 1.0
CD2 A:HIS96 3.0 9.8 1.0
O9 A:V14307 3.0 22.4 1.0
CE1 A:HIS98 3.1 10.8 1.0
CE1 A:HIS96 3.1 11.6 1.0
CG A:HIS121 3.1 10.7 1.0
F20 A:V14307 3.3 28.4 1.0
CB A:HIS121 3.5 10.3 1.0
OG1 A:THR201 3.8 12.0 1.0
C4 A:V14307 3.9 29.6 1.0
C5 A:V14307 4.0 28.9 1.0
OE1 A:GLU108 4.1 12.9 1.0
O8 A:V14307 4.1 28.2 1.0
NE2 A:HIS121 4.1 11.9 1.0
ND1 A:HIS96 4.2 12.1 1.0
CG A:HIS98 4.2 11.0 1.0
CG A:HIS96 4.2 10.1 1.0
ND1 A:HIS98 4.2 10.0 1.0
CD2 A:HIS121 4.2 11.5 1.0
CD A:GLU108 4.9 13.9 1.0
CH2 A:TRP211 4.9 10.8 1.0
CA A:HIS121 5.0 10.2 1.0

Zinc binding site 2 out of 2 in 5e2n

Go back to Zinc Binding Sites List in 5e2n
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-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 2 of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:13.6
occ:1.00
 N10 B:V14306 1.7 24.9 1.0
NE2 B:HIS96 2.0 14.2 1.0
NE2 B:HIS98 2.1 10.3 1.0
ND1 B:HIS121 2.1 12.1 1.0
O9 B:V14306 2.7 27.7 1.0
CD2 B:HIS98 3.0 15.0 1.0
CE1 B:HIS96 3.0 12.7 1.0
S7 B:V14306 3.0 29.2 1.0
CE1 B:HIS121 3.0 11.0 1.0
CD2 B:HIS96 3.0 11.1 1.0
CG B:HIS121 3.1 10.0 1.0
CE1 B:HIS98 3.2 14.6 1.0
F20 B:V14306 3.4 29.1 1.0
CB B:HIS121 3.5 10.1 1.0
OG1 B:THR201 3.7 12.7 1.0
C4 B:V14306 4.0 34.6 1.0
O8 B:V14306 4.0 39.0 1.0
OE1 B:GLU108 4.1 14.5 1.0
C5 B:V14306 4.1 36.5 1.0
NE2 B:HIS121 4.1 11.5 1.0
ND1 B:HIS96 4.1 11.9 1.0
CG B:HIS96 4.2 11.0 1.0
CG B:HIS98 4.2 14.1 1.0
ND1 B:HIS98 4.2 13.3 1.0
CD2 B:HIS121 4.2 10.3 1.0
CH2 B:TRP211 5.0 11.9 1.0
CB B:THR201 5.0 13.1 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 14:58:38 2024

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