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Zinc in PDB 5fl4: Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-Naphthalen-1-Yl-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-Naphthalen-1-Yl-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-Naphthalen-1-Yl-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-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamide, PDB code: 5fl4 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) 61.56 / 1.82
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 152.290, 152.290, 172.130, 90.00, 90.00, 120.00
R / Rfree (%) 19 / 22.4

Zinc Binding Sites:

The binding sites of Zinc atom in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamide (pdb code 5fl4). 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-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamide, PDB code: 5fl4:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5fl4

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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-Naphthalen-1-Yl-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-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn264

b:18.6
occ:1.00
 N24 A:9FK269 2.1 20.2 1.0
NE2 A:HIS96 2.1 16.0 1.0
ND1 A:HIS119 2.1 16.6 1.0
NE2 A:HIS94 2.1 16.6 1.0
CE1 A:HIS119 2.9 17.4 1.0
O22 A:9FK269 3.0 18.2 1.0
S21 A:9FK269 3.0 20.1 1.0
CD2 A:HIS94 3.0 15.9 1.0
CD2 A:HIS96 3.1 17.9 1.0
CE1 A:HIS96 3.1 17.1 1.0
CE1 A:HIS94 3.1 15.5 1.0
CG A:HIS119 3.2 16.5 1.0
CB A:HIS119 3.7 15.7 1.0
O3 A:GOL273 3.7 41.6 1.0
OE1 A:GLU106 3.8 19.4 1.0
OG1 A:THR200 4.0 22.5 1.0
O23 A:9FK269 4.0 18.8 1.0
NE2 A:HIS119 4.1 16.5 1.0
C19 A:9FK269 4.1 21.0 1.0
ND1 A:HIS96 4.2 17.2 1.0
ND1 A:HIS94 4.2 15.7 1.0
CG A:HIS94 4.2 16.0 1.0
CG A:HIS96 4.2 17.4 1.0
CD2 A:HIS119 4.3 16.9 1.0
C3 A:GOL273 4.4 42.7 1.0
CD A:GLU106 4.8 21.1 1.0
C18 A:9FK269 4.9 21.8 1.0
CH2 A:TRP210 5.0 18.4 1.0

Zinc binding site 2 out of 4 in 5fl4

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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-Naphthalen-1-Yl-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-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn264

b:21.7
occ:1.00
 ND1 B:HIS119 2.1 21.2 1.0
N24 B:9FK268 2.1 23.3 1.0
NE2 B:HIS94 2.1 23.0 1.0
NE2 B:HIS96 2.2 23.9 1.0
CE1 B:HIS119 2.9 20.6 1.0
O23 B:9FK268 2.9 19.7 1.0
CD2 B:HIS96 3.0 24.0 1.0
S21 B:9FK268 3.0 21.8 1.0
CD2 B:HIS94 3.1 21.6 1.0
CE1 B:HIS94 3.1 22.4 1.0
CG B:HIS119 3.2 21.0 1.0
CE1 B:HIS96 3.3 24.3 1.0
CB B:HIS119 3.6 20.7 1.0
OE1 B:GLU106 3.8 24.5 1.0
OG1 B:THR200 4.0 20.3 1.0
O22 B:9FK268 4.1 21.9 1.0
NE2 B:HIS119 4.1 21.3 1.0
C19 B:9FK268 4.1 24.4 1.0
CG B:HIS94 4.2 21.9 1.0
ND1 B:HIS94 4.2 21.6 1.0
CG B:HIS96 4.2 23.6 1.0
CD2 B:HIS119 4.2 20.7 1.0
ND1 B:HIS96 4.3 24.6 1.0
CH2 B:TRP210 4.9 21.0 1.0
C18 B:9FK268 4.9 24.5 1.0
CD B:GLU106 4.9 24.6 1.0

Zinc binding site 3 out of 4 in 5fl4

Go back to Zinc Binding Sites List in 5fl4
Zinc binding site 3 out of 4 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with 5-(1-Naphthalen-1-Yl-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-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn264

b:22.3
occ:1.00
 N24 C:9FK267 2.1 22.9 1.0
ND1 C:HIS119 2.1 20.9 1.0
NE2 C:HIS96 2.1 22.7 1.0
NE2 C:HIS94 2.2 19.9 1.0
CE1 C:HIS119 2.9 21.0 1.0
CD2 C:HIS94 3.0 21.0 1.0
O23 C:9FK267 3.0 22.2 1.0
S21 C:9FK267 3.0 24.1 1.0
CD2 C:HIS96 3.0 24.4 1.0
CE1 C:HIS96 3.2 22.7 1.0
CG C:HIS119 3.3 21.4 1.0
CE1 C:HIS94 3.3 21.9 1.0
CB C:HIS119 3.7 21.2 1.0
OE1 C:GLU106 3.8 25.4 1.0
O1 C:GOL271 3.9 51.5 1.0
OG1 C:THR200 4.0 24.2 1.0
NE2 C:HIS119 4.1 20.3 1.0
O22 C:9FK267 4.1 25.5 1.0
C19 C:9FK267 4.2 24.4 1.0
CG C:HIS94 4.2 20.2 1.0
CG C:HIS96 4.2 24.3 1.0
ND1 C:HIS96 4.2 24.7 1.0
CD2 C:HIS119 4.3 21.5 1.0
ND1 C:HIS94 4.3 20.4 1.0
CD C:GLU106 4.8 26.5 1.0
C18 C:9FK267 4.9 25.2 1.0
CH2 C:TRP210 4.9 23.0 1.0

Zinc binding site 4 out of 4 in 5fl4

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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-Naphthalen-1-Yl-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-Naphthalen-1-Yl-1,2,3-Triazol-4-Yl)Thiophene-2-Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn264

b:28.3
occ:1.00
 ND1 D:HIS119 2.1 28.3 1.0
N24 D:9FK266 2.1 28.4 1.0
NE2 D:HIS94 2.1 28.0 1.0
NE2 D:HIS96 2.2 31.3 1.0
CE1 D:HIS119 2.9 29.2 1.0
O23 D:9FK266 2.9 27.0 1.0
S21 D:9FK266 3.0 29.0 1.0
CD2 D:HIS94 3.0 26.7 1.0
CD2 D:HIS96 3.1 31.9 1.0
CG D:HIS119 3.2 27.8 1.0
CE1 D:HIS94 3.2 27.2 1.0
CE1 D:HIS96 3.3 32.7 1.0
CB D:HIS119 3.6 26.4 1.0
OE2 D:GLU106 3.8 33.5 1.0
O22 D:9FK266 4.0 26.3 1.0
OG1 D:THR200 4.0 31.5 1.0
NE2 D:HIS119 4.1 28.5 1.0
C19 D:9FK266 4.1 30.1 1.0
CG D:HIS94 4.2 26.8 1.0
CD2 D:HIS119 4.2 27.5 1.0
ND1 D:HIS94 4.3 26.6 1.0
CG D:HIS96 4.3 33.7 1.0
ND1 D:HIS96 4.4 32.5 1.0
CH2 D:TRP210 4.9 23.7 1.0
C18 D:9FK266 4.9 30.8 1.0
CD D:GLU106 4.9 36.7 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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