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Zinc in PDB 4wuq: Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide:
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-Piperidin-1-Ylbenzenesulfonamide, PDB code: 4wuq 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) 61.23 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.601, 71.204, 119.935, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 21

Other elements in 4wuq:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide 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-Piperidin-1-Ylbenzenesulfonamide (pdb code 4wuq). 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-Piperidin-1-Ylbenzenesulfonamide, PDB code: 4wuq:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4wuq

Go back to Zinc Binding Sites List in 4wuq
Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:13.0
occ:1.00
 N4 A:3UG302 1.8 15.7 1.0
NE2 A:HIS94 2.0 12.6 1.0
ND1 A:HIS119 2.0 10.2 1.0
NE2 A:HIS96 2.1 14.3 1.0
CE1 A:HIS119 2.8 11.8 1.0
S1 A:3UG302 3.0 16.6 1.0
CD2 A:HIS96 3.0 11.6 1.0
CE1 A:HIS94 3.0 12.3 1.0
CD2 A:HIS94 3.0 11.1 1.0
O3 A:3UG302 3.0 15.1 1.0
CG A:HIS119 3.1 10.8 1.0
CE1 A:HIS96 3.1 11.8 1.0
CB A:HIS119 3.6 10.5 1.0
OG1 A:THR199 4.0 13.9 1.0
O2 A:3UG302 4.0 16.0 1.0
OE2 A:GLU106 4.0 16.0 1.0
NE2 A:HIS119 4.0 10.1 1.0
ND1 A:HIS94 4.2 12.0 1.0
CG A:HIS94 4.2 11.5 1.0
CG A:HIS96 4.2 10.4 1.0
CD2 A:HIS119 4.2 12.4 1.0
ND1 A:HIS96 4.2 13.7 1.0
C5 A:3UG302 4.2 19.3 1.0
O A:HOH471 4.7 27.6 1.0
O A:HOH473 4.7 16.4 1.0
F8 A:3UG302 4.9 21.0 1.0
C6 A:3UG302 4.9 20.1 1.0
CH2 A:TRP209 5.0 12.4 1.0
CD A:GLU106 5.0 14.9 1.0

Zinc binding site 2 out of 2 in 4wuq

Go back to Zinc Binding Sites List in 4wuq
Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase Isozyme I with 2,3,5,6- Tetrafluoro-4-Piperidin-1-Ylbenzenesulfonamide


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-Piperidin-1-Ylbenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:12.2
occ:1.00
 N4 B:3UG302 1.9 14.2 1.0
NE2 B:HIS94 1.9 12.2 1.0
NE2 B:HIS96 2.0 12.0 1.0
ND1 B:HIS119 2.0 9.4 1.0
CE1 B:HIS119 2.9 11.2 1.0
CD2 B:HIS94 2.9 13.1 1.0
O3 B:3UG302 3.0 15.4 1.0
CD2 B:HIS96 3.0 11.2 1.0
CE1 B:HIS94 3.0 13.0 1.0
S1 B:3UG302 3.0 16.6 1.0
CE1 B:HIS96 3.1 10.8 1.0
CG B:HIS119 3.1 10.6 1.0
CB B:HIS119 3.6 10.6 1.0
OG1 B:THR199 4.0 12.6 1.0
OE2 B:GLU106 4.0 15.8 1.0
O2 B:3UG302 4.0 15.8 1.0
ND1 B:HIS94 4.1 12.6 1.0
NE2 B:HIS119 4.1 10.5 1.0
CG B:HIS94 4.1 12.2 1.0
CG B:HIS96 4.2 10.7 1.0
ND1 B:HIS96 4.2 12.2 1.0
CD2 B:HIS119 4.2 10.6 1.0
C5 B:3UG302 4.3 20.8 1.0
O B:HOH481 4.5 22.5 1.0
O B:HOH476 4.6 15.0 1.0
F8 B:3UG302 4.9 23.3 1.0
CH2 B:TRP209 5.0 12.2 1.0
C6 B:3UG302 5.0 21.7 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 10:04:54 2024

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