Atomistry » Zinc » PDB 5fi5-5fpa » 5fl6
Atomistry »
  Zinc »
    PDB 5fi5-5fpa »
      5fl6 »

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

Go back to Zinc Binding Sites List in 5fl6
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

Go back to Zinc Binding Sites List in 5fl6
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

Go back to Zinc Binding Sites List in 5fl6
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

Go back to Zinc Binding Sites List in 5fl6
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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy