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Zinc in PDB 5fl6: Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide

Enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide

All present enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide, PDB code: 5fl6 was solved by J.Leitans, K.Tars, R.Zalubovskis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.00 / 1.95
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 153.220, 153.220, 170.810, 90.00, 90.00, 120.00
R / Rfree (%) 16.9 / 20

Zinc Binding Sites:

The binding sites of Zinc atom in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide (pdb code 5fl6). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide, PDB code: 5fl6:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5fl6

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Zinc binding site 1 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1260

b:14.0
occ:1.00
 N2 A:Y0R268 2.0 28.6 1.0
NE2 A:HIS94 2.1 12.5 1.0
NE2 A:HIS96 2.1 12.9 1.0
ND1 A:HIS119 2.2 11.4 1.0
CD2 A:HIS94 2.9 12.4 1.0
O6 A:Y0R268 2.9 25.4 1.0
S1 A:Y0R268 3.0 24.9 1.0
CE1 A:HIS119 3.0 11.1 1.0
CE1 A:HIS96 3.1 13.5 1.0
CD2 A:HIS96 3.1 13.5 1.0
CE1 A:HIS94 3.2 12.7 1.0
CG A:HIS119 3.3 11.2 1.0
CB A:HIS119 3.7 11.1 1.0
OE1 A:GLU106 3.9 16.8 1.0
OG1 A:THR200 3.9 19.3 1.0
O5 A:Y0R268 4.0 25.9 1.0
CG A:HIS94 4.1 12.0 1.0
ND1 A:HIS96 4.2 13.7 1.0
ND1 A:HIS94 4.2 12.2 1.0
NE2 A:HIS119 4.2 11.0 1.0
C7 A:Y0R268 4.2 26.1 1.0
CG A:HIS96 4.2 13.4 1.0
CD2 A:HIS119 4.3 11.1 1.0
C2 A:GOL1261 4.6 49.6 1.0
CD A:GLU106 4.8 17.0 1.0
CH2 A:TRP210 4.9 11.0 1.0
O2 A:GOL1261 5.0 54.1 1.0

Zinc binding site 2 out of 4 in 5fl6

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Zinc binding site 2 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1260

b:15.3
occ:1.00
 N2 B:Y0R269 1.8 22.7 1.0
ND1 B:HIS119 2.1 11.9 1.0
NE2 B:HIS94 2.1 15.0 1.0
NE2 B:HIS96 2.1 16.7 1.0
CE1 B:HIS119 2.9 11.7 1.0
CD2 B:HIS94 3.0 15.6 1.0
S1 B:Y0R269 3.0 22.9 1.0
O6 B:Y0R269 3.0 19.6 1.0
CD2 B:HIS96 3.1 16.2 1.0
CE1 B:HIS96 3.1 16.8 1.0
CG B:HIS119 3.2 11.9 1.0
CE1 B:HIS94 3.2 15.2 1.0
CB B:HIS119 3.6 12.1 1.0
OE1 B:GLU106 3.8 17.8 1.0
OG1 B:THR200 4.0 17.1 1.0
O5 B:Y0R269 4.0 20.1 1.0
NE2 B:HIS119 4.1 11.9 1.0
C7 B:Y0R269 4.1 24.4 1.0
CG B:HIS94 4.2 15.6 1.0
ND1 B:HIS96 4.2 17.0 1.0
CG B:HIS96 4.2 16.0 1.0
ND1 B:HIS94 4.2 15.8 1.0
CD2 B:HIS119 4.3 11.4 1.0
CH2 B:TRP210 4.8 11.5 1.0
C1 B:GOL1261 4.8 46.0 1.0
CD B:GLU106 4.9 16.2 1.0
C11 B:Y0R269 4.9 24.6 1.0

Zinc binding site 3 out of 4 in 5fl6

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Zinc binding site 3 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn1260

b:20.3
occ:1.00
 N2 C:Y0R267 2.0 25.4 1.0
ND1 C:HIS119 2.1 17.3 1.0
NE2 C:HIS94 2.1 17.6 1.0
NE2 C:HIS96 2.1 21.7 1.0
O5 C:Y0R267 2.9 23.6 1.0
CD2 C:HIS94 3.0 18.6 1.0
CE1 C:HIS119 3.0 17.7 1.0
S1 C:Y0R267 3.0 24.8 1.0
CD2 C:HIS96 3.0 20.9 1.0
CG C:HIS119 3.2 17.6 1.0
CE1 C:HIS94 3.2 18.2 1.0
CE1 C:HIS96 3.2 22.3 1.0
CB C:HIS119 3.6 17.5 1.0
OE1 C:GLU106 3.9 22.7 1.0
O6 C:Y0R267 4.0 24.6 1.0
OG1 C:THR200 4.1 22.3 1.0
NE2 C:HIS119 4.1 17.6 1.0
C7 C:Y0R267 4.1 27.7 1.0
CG C:HIS94 4.2 17.8 1.0
CG C:HIS96 4.2 21.8 1.0
ND1 C:HIS94 4.2 18.2 1.0
ND1 C:HIS96 4.3 22.1 1.0
CD2 C:HIS119 4.3 17.5 1.0
C11 C:Y0R267 4.9 28.1 1.0
CH2 C:TRP210 4.9 17.5 1.0
CD C:GLU106 4.9 23.5 1.0

Zinc binding site 4 out of 4 in 5fl6

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Zinc binding site 4 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-Triazol-4-Yl)Thiophene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn1260

b:18.3
occ:1.00
 N2 D:Y0R266 1.9 26.5 1.0
ND1 D:HIS119 2.1 15.5 1.0
NE2 D:HIS94 2.2 17.2 1.0
NE2 D:HIS96 2.2 19.1 1.0
O6 D:Y0R266 2.8 24.8 1.0
CE1 D:HIS119 2.8 15.6 1.0
S1 D:Y0R266 2.9 25.0 1.0
CD2 D:HIS94 3.0 17.2 1.0
CD2 D:HIS96 3.0 19.9 1.0
CE1 D:HIS94 3.2 17.0 1.0
CG D:HIS119 3.3 15.6 1.0
CE1 D:HIS96 3.3 19.0 1.0
CB D:HIS119 3.8 15.7 1.0
OE1 D:GLU106 3.8 22.6 1.0
O3 D:GOL1261 3.8 60.6 1.0
O5 D:Y0R266 3.9 25.5 1.0
OG1 D:THR200 3.9 23.8 1.0
NE2 D:HIS119 4.0 14.9 1.0
C7 D:Y0R266 4.1 27.2 1.0
CG D:HIS94 4.2 17.0 1.0
CG D:HIS96 4.2 19.6 1.0
CD2 D:HIS119 4.3 15.1 1.0
ND1 D:HIS94 4.3 17.1 1.0
ND1 D:HIS96 4.3 20.1 1.0
CD D:GLU106 4.7 20.6 1.0
CH2 D:TRP210 4.8 15.4 1.0
C11 D:Y0R266 5.0 26.2 1.0

Reference:

J.Leitans, A.Kazaks, A.Balode, J.Ivanova, R.Zalubovskis, C.T.Supuran, K.Tars. An Efficient Expression and Crystallization System of the Cancer Asociated Carbonic Anhydrase Isoform IX. J.Med.Chem. V. 58 9004 2015.
ISSN: ISSN 0022-2623
PubMed: 26522624
DOI: 10.1021/ACS.JMEDCHEM.5B01343
Page generated: Sun Oct 27 16:16:42 2024

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