Zinc in PDB 7suy: Carbonic Anhydrase IX-Mimic Complexed with 2-((3-Aminopropyl) (Phenethyl)Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl) Acetamide

Enzymatic activity of Carbonic Anhydrase IX-Mimic Complexed with 2-((3-Aminopropyl) (Phenethyl)Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl) Acetamide

All present enzymatic activity of Carbonic Anhydrase IX-Mimic Complexed with 2-((3-Aminopropyl) (Phenethyl)Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl) Acetamide:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase IX-Mimic Complexed with 2-((3-Aminopropyl) (Phenethyl)Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl) Acetamide, PDB code: 7suy was solved by J.E.Combs, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.46 / 1.41
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.959, 41.524, 71.707, 90, 103.8, 90
R / Rfree (%) 16.5 / 18.7

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase IX-Mimic Complexed with 2-((3-Aminopropyl) (Phenethyl)Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl) Acetamide (pdb code 7suy). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Carbonic Anhydrase IX-Mimic Complexed with 2-((3-Aminopropyl) (Phenethyl)Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl) Acetamide, PDB code: 7suy:

Zinc binding site 1 out of 1 in 7suy

Go back to Zinc Binding Sites List in 7suy
Zinc binding site 1 out of 1 in the Carbonic Anhydrase IX-Mimic Complexed with 2-((3-Aminopropyl) (Phenethyl)Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl) Acetamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase IX-Mimic Complexed with 2-((3-Aminopropyl) (Phenethyl)Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl) Acetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn303

b:8.2
occ:1.00
 H231 A:C97302 1.6 9.9 1.0
N23 A:C97302 2.0 8.2 1.0
NE2 A:HIS96 2.0 7.2 1.0
NE2 A:HIS94 2.0 7.9 1.0
ND1 A:HIS119 2.0 7.3 1.0
H232 A:C97302 2.3 9.9 1.0
CE1 A:HIS119 2.9 7.4 1.0
CD2 A:HIS94 3.0 8.4 1.0
CE1 A:HIS96 3.0 7.9 1.0
CE1 A:HIS94 3.0 9.0 1.0
CD2 A:HIS96 3.0 8.7 1.0
O21 A:C97302 3.0 9.1 1.0
S20 A:C97302 3.1 8.8 1.0
HE1 A:HIS119 3.1 8.9 1.0
CG A:HIS119 3.1 6.1 1.0
HD2 A:HIS94 3.2 10.1 1.0
HB2 A:HIS119 3.2 8.5 1.0
HE1 A:HIS96 3.2 9.5 1.0
HE1 A:HIS94 3.2 10.8 1.0
HD2 A:HIS96 3.2 10.5 1.0
HG1 A:THR199 3.5 9.2 1.0
CB A:HIS119 3.5 7.0 1.0
HB3 A:HIS119 3.7 8.5 1.0
O A:HOH508 3.7 12.6 1.0
OG1 A:THR199 3.8 7.6 1.0
OE1 A:GLU106 4.0 9.1 1.0
O22 A:C97302 4.1 8.8 1.0
NE2 A:HIS119 4.1 9.3 1.0
ND1 A:HIS94 4.1 9.3 1.0
ND1 A:HIS96 4.1 9.4 1.0
CG A:HIS94 4.1 7.6 1.0
CG A:HIS96 4.2 9.2 1.0
CD2 A:HIS119 4.2 7.2 1.0
HH2 A:TRP209 4.2 9.7 1.0
C06 A:C97302 4.3 8.7 1.0
O A:HOH499 4.7 16.8 1.0
H011 A:C97302 4.8 11.7 1.0
HE2 A:HIS119 4.8 11.2 1.0
HG11 A:VAL143 4.9 11.1 1.0
CD A:GLU106 4.9 8.8 1.0
HD1 A:HIS94 4.9 11.2 1.0
H051 A:C97302 4.9 12.7 1.0
HD1 A:HIS96 4.9 11.3 1.0
C01 A:C97302 5.0 9.7 1.0
C05 A:C97302 5.0 10.6 1.0
HG23 A:THR200 5.0 13.7 1.0

Reference:

A.Bonardi, S.Bua, J.Combs, C.Lomelino, J.Andring, S.M.Osman, A.Toti, L.Di Cesare Mannelli, P.Gratteri, C.Ghelardini, R.Mckenna, A.Nocentini, C.T.Supuran. The Three-Tails Approach As A New Strategy to Improve Selectivity of Action of Sulphonamide Inhibitors Against Tumour-Associated Carbonic Anhydrase IX and XII. J Enzyme Inhib Med Chem V. 37 930 2022.
ISSN: ESSN 1475-6374
PubMed: 35306936
DOI: 10.1080/14756366.2022.2053526
Page generated: Wed Oct 30 11:18:35 2024

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