Zinc in PDB 5msb: Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2,3,5, 6-Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2,3,5, 6-Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]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[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide, PDB code: 5msb 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) 72.96 / 1.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.104, 74.133, 91.587, 90.00, 108.88, 90.00
R / Rfree (%) 14.9 / 19.7

Other elements in 5msb:

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

Fluorine (F) 20 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[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide (pdb code 5msb). 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[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide, PDB code: 5msb:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5msb

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Zinc binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2,3,5, 6-Tetrafluoro-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 XII with 2,3,5, 6-Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:9.9
occ:1.00
 N10 A:V13303 2.0 11.8 1.0
ND1 A:HIS117 2.0 9.1 1.0
NE2 A:HIS93 2.0 9.8 1.0
NE2 A:HIS91 2.0 9.7 1.0
CE1 A:HIS117 2.9 8.0 1.0
CD2 A:HIS91 3.0 9.9 1.0
CD2 A:HIS93 3.0 9.5 1.0
CE1 A:HIS93 3.0 9.7 1.0
S7 A:V13303 3.0 12.4 1.0
O9 A:V13303 3.0 13.1 1.0
CE1 A:HIS91 3.1 10.7 1.0
CG A:HIS117 3.1 9.0 1.0
CB A:HIS117 3.6 10.2 1.0
F12 A:V13303 3.6 19.0 1.0
OE1 A:GLU104 3.8 11.4 1.0
OG1 A:THR198 4.0 10.5 1.0
NE2 A:HIS117 4.1 9.5 1.0
ND1 A:HIS93 4.2 10.5 1.0
O8 A:V13303 4.2 12.8 1.0
ND1 A:HIS91 4.2 10.7 1.0
C4 A:V13303 4.2 13.5 1.0
CG A:HIS91 4.2 9.4 1.0
CG A:HIS93 4.2 9.0 1.0
CD2 A:HIS117 4.2 9.9 1.0
C5 A:V13303 4.2 14.6 1.0
CD A:GLU104 4.8 10.1 1.0
CA A:HIS117 5.0 8.8 1.0

Zinc binding site 2 out of 4 in 5msb

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Zinc binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2,3,5, 6-Tetrafluoro-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 XII with 2,3,5, 6-Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn301

b:8.5
occ:1.00
 N10 B:V13305 1.5 11.4 0.5
ND1 B:HIS117 2.0 8.1 1.0
NE2 B:HIS91 2.0 8.6 1.0
NE2 B:HIS93 2.0 7.8 1.0
N10 B:V13305 2.1 5.7 0.5
S7 B:V13305 2.9 13.7 0.5
CE1 B:HIS117 2.9 8.4 1.0
CD2 B:HIS91 2.9 8.2 1.0
O9 B:V13305 3.0 10.9 0.5
CD2 B:HIS93 3.0 8.4 1.0
CE1 B:HIS93 3.0 8.9 1.0
O9 B:V13305 3.0 12.4 0.5
CE1 B:HIS91 3.1 9.2 1.0
CG B:HIS117 3.1 7.8 1.0
S7 B:V13305 3.1 9.1 0.5
CB B:HIS117 3.6 7.9 1.0
F12 B:V13305 3.6 14.3 0.5
OE1 B:GLU104 3.8 10.3 1.0
O8 B:V13305 3.9 11.8 0.5
OG1 B:THR198 4.0 9.2 1.0
NE2 B:HIS117 4.1 8.2 1.0
C4 B:V13305 4.1 12.9 0.5
ND1 B:HIS91 4.2 9.1 1.0
CG B:HIS91 4.2 8.0 1.0
ND1 B:HIS93 4.2 8.9 1.0
CG B:HIS93 4.2 7.8 1.0
CD2 B:HIS117 4.2 8.6 1.0
C5 B:V13305 4.2 12.8 0.5
C4 B:V13305 4.3 15.9 0.5
O8 B:V13305 4.4 11.5 0.5
CD B:GLU104 4.9 8.5 1.0
F13 B:V13305 5.0 16.2 0.5
CA B:HIS117 5.0 6.7 1.0

Zinc binding site 3 out of 4 in 5msb

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

b:14.3
occ:1.00
 NE2 C:HIS93 2.0 13.2 1.0
N10 C:V13302 2.0 14.8 1.0
ND1 C:HIS117 2.0 17.3 1.0
NE2 C:HIS91 2.0 17.6 1.0
CE1 C:HIS117 2.9 11.9 1.0
CD2 C:HIS93 3.0 12.2 1.0
CD2 C:HIS91 3.0 19.4 1.0
CE1 C:HIS93 3.0 14.2 1.0
O9 C:V13302 3.0 15.5 1.0
CE1 C:HIS91 3.0 16.4 1.0
S7 C:V13302 3.1 14.8 1.0
CG C:HIS117 3.1 13.6 1.0
CB C:HIS117 3.6 13.6 1.0
F12 C:V13302 3.7 19.9 1.0
OE1 C:GLU104 3.8 13.9 1.0
OG1 C:THR198 4.0 11.7 1.0
NE2 C:HIS117 4.1 11.8 1.0
CG C:HIS93 4.2 14.2 1.0
C4 C:V13302 4.2 16.5 1.0
CG C:HIS91 4.2 18.8 1.0
ND1 C:HIS93 4.2 15.2 1.0
ND1 C:HIS91 4.2 19.8 1.0
O8 C:V13302 4.2 13.8 1.0
CD2 C:HIS117 4.2 11.7 1.0
C5 C:V13302 4.3 17.8 1.0
CD C:GLU104 4.7 13.0 1.0

Zinc binding site 4 out of 4 in 5msb

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Zinc binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2,3,5, 6-Tetrafluoro-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 4 of Crystal Structure of Human Carbonic Anhydrase Isozyme XII with 2,3,5, 6-Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn301

b:9.0
occ:1.00
 ND1 D:HIS117 1.9 10.1 1.0
N10 D:V13305 2.0 11.1 1.0
NE2 D:HIS91 2.0 9.2 1.0
NE2 D:HIS93 2.0 8.1 1.0
CE1 D:HIS117 2.9 8.9 1.0
CD2 D:HIS91 2.9 10.3 1.0
CD2 D:HIS93 3.0 8.7 1.0
S7 D:V13305 3.0 12.3 1.0
O9 D:V13305 3.0 13.8 1.0
CE1 D:HIS93 3.0 9.6 1.0
CE1 D:HIS91 3.0 9.5 1.0
CG D:HIS117 3.1 8.4 1.0
CB D:HIS117 3.6 8.6 1.0
F12 D:V13305 3.7 19.2 1.0
OE1 D:GLU104 3.8 10.1 1.0
OG1 D:THR198 4.0 9.3 1.0
NE2 D:HIS117 4.1 8.9 1.0
ND1 D:HIS91 4.1 9.4 1.0
C4 D:V13305 4.1 17.8 1.0
O8 D:V13305 4.1 13.7 1.0
CG D:HIS91 4.2 8.1 1.0
CD2 D:HIS117 4.2 9.2 1.0
ND1 D:HIS93 4.2 9.2 1.0
CG D:HIS93 4.2 8.7 1.0
C5 D:V13305 4.3 19.9 1.0
CD D:GLU104 4.8 9.1 1.0

Reference:

A.Smirnov, A.Zubriene, E.Manakova, S.Grazulis, D.Matulis. Crystal Structure Correlations with the Intrinsic Thermodynamics of Human Carbonic Anhydrase Inhibitor Binding. Peerj V. 6 E4412 2018.
ISSN: ESSN 2167-8359
PubMed: 29503769
DOI: 10.7717/PEERJ.4412
Page generated: Sun Oct 27 22:20:13 2024

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