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Zinc in PDB 5e2m: Crystal Structure of Human Carbonic Anhydrase Isozyme I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5e2m 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) 61.52 / 1.41
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.264, 71.710, 119.722, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 20.7

Other elements in 5e2m:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide also contains other interesting chemical elements:

Fluorine (F) 9 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 5e2m). 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 I with 3- (Cyclooctylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5e2m:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5e2m

Go back to Zinc Binding Sites List in 5e2m
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I 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:12.4
occ:1.00
N10 A:V14302 1.8 17.0 0.5
N10 A:V14302 1.9 16.6 0.5
NE2 A:HIS94 2.0 12.5 1.0
ND1 A:HIS119 2.0 9.1 1.0
NE2 A:HIS96 2.0 12.3 1.0
CE1 A:HIS119 2.9 12.9 1.0
CE1 A:HIS94 3.0 12.3 1.0
CD2 A:HIS94 3.0 11.2 1.0
CE1 A:HIS96 3.0 12.2 1.0
S7 A:V14302 3.0 17.0 0.5
CD2 A:HIS96 3.1 12.0 1.0
CG A:HIS119 3.1 10.3 1.0
S7 A:V14302 3.1 23.7 0.5
O9 A:V14302 3.1 24.3 0.5
O9 A:V14302 3.3 14.9 0.5
F12 A:V14302 3.6 21.1 0.5
CB A:HIS119 3.7 11.1 1.0
C4 A:V14302 3.8 17.0 0.5
C3 A:V14302 4.0 18.1 0.5
OE2 A:GLU106 4.0 15.7 1.0
OG1 A:THR199 4.1 15.6 1.0
NE2 A:HIS119 4.1 11.4 1.0
O8 A:V14302 4.1 22.3 0.5
ND1 A:HIS94 4.1 13.0 1.0
CG A:HIS94 4.1 11.6 1.0
CG A:HIS96 4.2 11.5 1.0
ND1 A:HIS96 4.2 13.1 1.0
CD2 A:HIS119 4.2 12.2 1.0
O8 A:V14302 4.3 15.0 0.5
C4 A:V14302 4.3 24.3 0.5
O A:HOH437 4.7 15.1 1.0
O A:HOH489 4.8 24.0 1.0
C5 A:V14302 4.9 19.3 0.5
F12 A:V14302 4.9 24.3 0.5
CD A:GLU106 4.9 14.4 1.0
CH2 A:TRP209 4.9 13.0 1.0
C3 A:V14302 5.0 26.2 0.5

Zinc binding site 2 out of 2 in 5e2m

Go back to Zinc Binding Sites List in 5e2m
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I 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 I 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:11.0
occ:1.00
N10 B:V14302 1.9 15.4 1.0
NE2 B:HIS94 2.0 10.5 1.0
NE2 B:HIS96 2.0 11.4 1.0
ND1 B:HIS119 2.0 9.7 1.0
CE1 B:HIS119 2.9 11.2 1.0
CE1 B:HIS94 3.0 10.7 1.0
CD2 B:HIS94 3.0 11.4 1.0
CD2 B:HIS96 3.0 9.8 1.0
S7 B:V14302 3.0 16.7 1.0
CE1 B:HIS96 3.0 10.7 1.0
O9 B:V14302 3.1 17.7 1.0
CG B:HIS119 3.1 10.3 1.0
CB B:HIS119 3.7 9.8 1.0
OG1 B:THR199 4.0 12.2 1.0
OE2 B:GLU106 4.1 12.8 1.0
NE2 B:HIS119 4.1 10.7 1.0
ND1 B:HIS94 4.1 11.9 1.0
CG B:HIS94 4.1 10.0 1.0
C4 B:V14302 4.1 21.4 1.0
O8 B:V14302 4.2 16.9 1.0
ND1 B:HIS96 4.2 11.6 1.0
CG B:HIS96 4.2 10.7 1.0
CD2 B:HIS119 4.2 10.6 1.0
NE2 B:HIS200 4.3 32.1 1.0
O B:HOH458 4.7 22.1 1.0
O B:HOH424 4.7 13.8 1.0
CD2 B:HIS200 4.9 24.3 1.0
C3 B:V14302 4.9 27.2 1.0
F20 B:V14302 4.9 25.9 1.0
C5 B:V14302 4.9 23.5 1.0
CH2 B:TRP209 4.9 11.2 1.0
F12 B:V14302 4.9 21.9 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: Wed Dec 16 06:08:59 2020

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