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

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII 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 XII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 5msa 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) 67.64 / 1.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.170, 74.157, 91.559, 90.00, 108.85, 90.00
R / Rfree (%) 14.1 / 17.8

Other elements in 5msa:

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

Fluorine (F) 28 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide (pdb code 5msa). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2,3,5, 6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide, PDB code: 5msa:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5msa

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

b:7.9
occ:1.00
 N2 A:3TV302 1.8 9.4 0.5
NE2 A:HIS93 2.0 8.1 1.0
ND1 A:HIS117 2.0 7.6 1.0
NE2 A:HIS91 2.0 7.8 1.0
N2 A:3TV302 2.1 9.9 0.5
CE1 A:HIS117 2.9 7.7 1.0
CD2 A:HIS93 3.0 7.9 1.0
O3 A:3TV302 3.0 10.8 0.5
CD2 A:HIS91 3.0 8.9 1.0
S1 A:3TV302 3.0 8.9 0.5
CE1 A:HIS93 3.0 8.5 1.0
S1 A:3TV302 3.0 10.6 0.5
CE1 A:HIS91 3.0 8.9 1.0
O3 A:3TV302 3.0 9.9 0.5
CG A:HIS117 3.1 7.4 1.0
F16 A:3TV302 3.4 16.5 0.5
CB A:HIS117 3.6 8.2 1.0
F16 A:3TV302 3.7 27.6 0.5
OE1 A:GLU104 3.8 9.0 1.0
OG1 A:THR198 4.0 8.8 1.0
C5 A:3TV302 4.1 10.4 0.5
NE2 A:HIS117 4.1 8.1 1.0
C10 A:3TV302 4.1 13.6 0.5
O4 A:3TV302 4.1 9.2 0.5
ND1 A:HIS93 4.1 8.6 1.0
O4 A:3TV302 4.1 9.8 0.5
CG A:HIS93 4.1 7.7 1.0
ND1 A:HIS91 4.2 8.7 1.0
C5 A:3TV302 4.2 11.7 0.5
CG A:HIS91 4.2 8.7 1.0
CD2 A:HIS117 4.2 8.2 1.0
C10 A:3TV302 4.3 15.7 0.5
CD A:GLU104 4.8 7.9 1.0

Zinc binding site 2 out of 4 in 5msa

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

b:6.1
occ:1.00
 N2 B:3TV302 1.9 9.9 0.5
NE2 B:HIS91 2.0 6.0 1.0
NE2 B:HIS93 2.0 6.2 1.0
ND1 B:HIS117 2.0 5.6 1.0
N2 B:3TV302 2.0 8.0 0.5
CE1 B:HIS117 2.9 6.4 1.0
O3 B:3TV302 2.9 8.6 0.5
CD2 B:HIS91 3.0 6.1 1.0
S1 B:3TV302 3.0 8.3 0.5
O3 B:3TV302 3.0 12.8 0.5
CD2 B:HIS93 3.0 6.7 1.0
CE1 B:HIS93 3.0 6.6 1.0
S1 B:3TV302 3.0 9.6 0.5
CE1 B:HIS91 3.0 7.0 1.0
CG B:HIS117 3.1 5.6 1.0
CB B:HIS117 3.6 6.0 1.0
F17 B:3TV302 3.6 26.3 0.5
OE1 B:GLU104 3.8 7.8 1.0
O B:HOH669 3.9 29.3 1.0
OG1 B:THR198 4.0 7.1 1.0
O4 B:3TV302 4.1 8.8 0.5
NE2 B:HIS117 4.1 6.3 1.0
ND1 B:HIS91 4.1 6.9 1.0
O4 B:3TV302 4.1 8.5 0.5
C5 B:3TV302 4.1 11.6 0.5
ND1 B:HIS93 4.2 6.9 1.0
CG B:HIS91 4.2 6.4 1.0
C5 B:3TV302 4.2 8.7 0.5
CG B:HIS93 4.2 6.2 1.0
CD2 B:HIS117 4.2 5.9 1.0
C6 B:3TV302 4.2 14.4 0.5
F16 B:3TV302 4.9 14.4 0.5
CD B:GLU104 4.9 7.0 1.0
C10 B:3TV302 5.0 10.8 0.5

Zinc binding site 3 out of 4 in 5msa

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

b:11.6
occ:1.00
 N2 C:3TV302 1.9 10.7 1.0
NE2 C:HIS93 2.0 12.1 1.0
NE2 C:HIS91 2.0 13.0 1.0
ND1 C:HIS117 2.1 11.0 1.0
CE1 C:HIS117 3.0 10.9 1.0
CD2 C:HIS93 3.0 11.7 1.0
CD2 C:HIS91 3.0 13.2 1.0
O3 C:3TV302 3.0 12.2 1.0
CE1 C:HIS93 3.0 12.5 1.0
CE1 C:HIS91 3.0 13.7 1.0
S1 C:3TV302 3.0 11.0 1.0
CG C:HIS117 3.2 11.2 1.0
CB C:HIS117 3.6 12.4 1.0
F17 C:3TV302 3.6 17.6 1.0
OE1 C:GLU104 3.7 10.3 1.0
OG1 C:THR198 3.9 9.6 1.0
C5 C:3TV302 4.1 12.6 1.0
NE2 C:HIS117 4.1 10.1 1.0
O4 C:3TV302 4.1 10.8 1.0
ND1 C:HIS93 4.1 13.7 1.0
CG C:HIS91 4.1 15.2 1.0
ND1 C:HIS91 4.2 14.8 1.0
CG C:HIS93 4.2 11.8 1.0
C6 C:3TV302 4.3 14.0 1.0
CD2 C:HIS117 4.3 11.0 1.0
CD C:GLU104 4.7 10.3 1.0
CA C:HIS117 4.9 11.9 1.0

Zinc binding site 4 out of 4 in 5msa

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

b:6.9
occ:1.00
 N2 D:3TV302 1.9 8.1 0.5
NE2 D:HIS93 2.0 6.5 1.0
NE2 D:HIS91 2.0 6.8 1.0
ND1 D:HIS117 2.0 6.8 1.0
N2 D:3TV302 2.0 9.8 0.5
CE1 D:HIS117 2.9 7.0 1.0
O3 D:3TV302 2.9 9.2 0.5
CD2 D:HIS91 3.0 7.2 1.0
CD2 D:HIS93 3.0 6.7 1.0
S1 D:3TV302 3.0 8.2 0.5
CE1 D:HIS91 3.0 7.7 1.0
CE1 D:HIS93 3.0 7.3 1.0
S1 D:3TV302 3.0 10.5 0.5
O3 D:3TV302 3.0 11.8 0.5
CG D:HIS117 3.1 6.7 1.0
F16 D:3TV302 3.5 14.9 0.5
CB D:HIS117 3.6 7.2 1.0
OE1 D:GLU104 3.8 7.9 1.0
OG1 D:THR198 4.0 7.6 1.0
C5 D:3TV302 4.0 7.6 0.5
NE2 D:HIS117 4.1 7.5 1.0
O4 D:3TV302 4.1 10.9 0.5
ND1 D:HIS91 4.1 7.6 1.0
ND1 D:HIS93 4.1 7.0 1.0
CG D:HIS91 4.1 7.0 1.0
CG D:HIS93 4.2 6.8 1.0
O4 D:3TV302 4.2 8.7 0.5
C5 D:3TV302 4.2 14.6 0.5
C10 D:3TV302 4.2 7.7 0.5
CD2 D:HIS117 4.2 7.6 1.0
CD D:GLU104 4.9 7.6 1.0
F17 D:3TV302 4.9 21.2 0.5
C6 D:3TV302 5.0 22.6 0.5

Reference:

A.Smirnov, E.Manakova, S.Grazulis, D.Matulis, V.Dudutiene. Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2,3,5,6-Tetrafluoro-4-(Propylthio)Benzenesulfonamide To Be Published.
Page generated: Sun Oct 27 22:17:25 2024

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