Zinc in PDB 6ql1: Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide

Enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide

All present enzymatic activity of Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 6ql1 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) 39.86 / 1.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.299, 41.401, 71.242, 90.00, 104.31, 90.00
R / Rfree (%) 15.8 / 18.6

Other elements in 6ql1:

The structure of Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide also contains other interesting chemical elements:

Fluorine (F) 12 atoms
Sodium (Na) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide (pdb code 6ql1). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 6ql1:

Zinc binding site 1 out of 1 in 6ql1

Go back to Zinc Binding Sites List in 6ql1
Zinc binding site 1 out of 1 in the Crystal Structure of Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide


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 Chimeric Carbonic Anhydrase VI with 4-[(4,6- Dimethylpyrimidin-2-Yl)Thio]-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:7.7
occ:1.00
 N23 A:V50305 1.9 6.3 0.5
N23 A:V50305 2.0 9.7 0.5
NE2 A:HIS94 2.0 7.2 1.0
NE2 A:HIS96 2.0 6.9 1.0
ND1 A:HIS119 2.0 8.0 1.0
CE1 A:HIS119 2.9 6.8 1.0
CE1 A:HIS96 3.0 8.4 1.0
CD2 A:HIS94 3.0 7.3 1.0
CD2 A:HIS96 3.0 7.7 1.0
O9 A:V50305 3.0 11.1 0.5
S7 A:V50305 3.0 10.7 0.5
S7 A:V50305 3.1 6.7 0.5
CE1 A:HIS94 3.1 7.3 1.0
F11 A:V50305 3.1 9.8 0.5
CG A:HIS119 3.1 6.6 1.0
O9 A:V50305 3.2 6.9 0.5
CB A:HIS119 3.6 6.9 1.0
C6 A:V50305 3.7 8.6 0.5
C5 A:V50305 3.7 7.5 0.5
OE1 A:GLU106 3.9 8.2 1.0
OG1 A:THR199 3.9 7.7 1.0
O8 A:V50305 4.0 10.6 0.5
NE2 A:HIS119 4.1 6.8 1.0
ND1 A:HIS96 4.1 8.2 1.0
CG A:HIS94 4.1 7.1 1.0
CG A:HIS96 4.1 7.9 1.0
ND1 A:HIS94 4.1 7.2 1.0
CD2 A:HIS119 4.2 7.2 1.0
O8 A:V50305 4.3 5.9 0.5
C5 A:V50305 4.3 13.2 0.5
C1 A:V50305 4.8 9.9 0.5
CD A:GLU106 4.8 9.1 1.0
C4 A:V50305 4.9 8.8 0.5
CH2 A:TRP209 5.0 8.7 1.0
F13 A:V50305 5.0 20.0 0.5

Reference:

J.Kazokaite, V.Kairys, J.Smirnoviene, A.Smirnov, E.Manakova, M.Tolvanen, S.Parkkila, D.Matulis. Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors. Sci Rep V. 9 12710 2019.
ISSN: ESSN 2045-2322
PubMed: 31481705
DOI: 10.1038/S41598-019-49094-0
Page generated: Wed Dec 16 12:34:24 2020

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