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Zinc in PDB 4wr7: Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide.

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide.

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide.:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide., PDB code: 4wr7 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) 61.91 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.353, 72.034, 121.110, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 23.2

Other elements in 4wr7:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. also contains other interesting chemical elements:

Fluorine (F) 8 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. (pdb code 4wr7). 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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide., PDB code: 4wr7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4wr7

Go back to Zinc Binding Sites List in 4wr7
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:13.6
occ:1.00
 N2 A:3TV302 1.8 17.1 1.0
ND1 A:HIS119 2.0 10.9 1.0
NE2 A:HIS94 2.0 14.6 1.0
NE2 A:HIS96 2.1 12.6 1.0
CE1 A:HIS119 2.9 12.7 1.0
O3 A:3TV302 3.0 18.3 1.0
CD2 A:HIS94 3.0 12.1 1.0
CE1 A:HIS94 3.0 13.8 1.0
S1 A:3TV302 3.0 22.4 1.0
CE1 A:HIS96 3.0 11.2 1.0
CG A:HIS119 3.0 10.0 1.0
CD2 A:HIS96 3.1 13.0 1.0
CB A:HIS119 3.6 10.3 1.0
OG1 A:THR199 3.9 16.1 1.0
NE2 A:HIS119 4.1 11.2 1.0
OE2 A:GLU106 4.1 16.2 1.0
O4 A:3TV302 4.1 20.2 1.0
ND1 A:HIS94 4.1 14.9 1.0
CG A:HIS94 4.2 12.3 1.0
CD2 A:HIS119 4.2 9.8 1.0
ND1 A:HIS96 4.2 12.6 1.0
C5 A:3TV302 4.2 22.5 1.0
CG A:HIS96 4.2 11.9 1.0
O A:HOH497 4.5 18.9 1.0
O A:HOH494 4.6 17.5 1.0
F17 A:3TV302 4.8 21.0 1.0
C6 A:3TV302 4.9 21.8 1.0
F16 A:3TV302 5.0 23.5 1.0
C10 A:3TV302 5.0 24.3 1.0

Zinc binding site 2 out of 2 in 4wr7

Go back to Zinc Binding Sites List in 4wr7
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-(Propylthio)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 2,3,5,6- Tetrafluoro-4-(Propylthio)Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:11.8
occ:1.00
 NE2 B:HIS94 1.9 11.1 1.0
N2 B:3TV302 1.9 17.1 1.0
ND1 B:HIS119 2.0 10.1 1.0
NE2 B:HIS96 2.1 11.7 1.0
CE1 B:HIS119 2.8 11.1 1.0
CE1 B:HIS94 2.9 13.5 1.0
O3 B:3TV302 2.9 16.9 1.0
CD2 B:HIS94 3.0 11.4 1.0
S1 B:3TV302 3.0 17.6 1.0
CE1 B:HIS96 3.0 9.7 1.0
CD2 B:HIS96 3.0 12.4 1.0
CG B:HIS119 3.1 12.0 1.0
CB B:HIS119 3.6 13.1 1.0
OG1 B:THR199 3.9 13.7 1.0
NE2 B:HIS119 4.1 10.2 1.0
O4 B:3TV302 4.1 18.3 1.0
ND1 B:HIS94 4.1 13.0 1.0
OE2 B:GLU106 4.1 14.8 1.0
CG B:HIS94 4.1 12.2 1.0
CG B:HIS96 4.2 11.7 1.0
ND1 B:HIS96 4.2 10.5 1.0
C5 B:3TV302 4.2 18.5 1.0
CD2 B:HIS119 4.2 11.1 1.0
O B:HOH537 4.4 15.0 1.0
O B:HOH525 4.6 13.0 1.0
F17 B:3TV302 4.9 19.4 1.0
C6 B:3TV302 4.9 17.8 1.0
F16 B:3TV302 5.0 20.9 1.0
C10 B:3TV302 5.0 20.5 1.0

Reference:

A.Zubriene, J.Smirnoviene, A.Smirnov, V.Morkunaite, V.Michailoviene, J.Jachno, V.Juozapaitiene, P.Norvaisas, E.Manakova, S.Grazulis, D.Matulis. Intrinsic Thermodynamics of 4-Substituted-2,3,5,6-Tetrafluorobenzenesulfonamide Binding to Carbonic Anhydrases By Isothermal Titration Calorimetry. Biophys.Chem. V. 205 51 2015.
ISSN: ISSN 0301-4622
PubMed: 26079542
DOI: 10.1016/J.BPC.2015.05.009
Page generated: Sun Oct 27 10:02:59 2024

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