Fluorine in PDB 7sv1: Carbonic Anhydrase IX-Mimic Complexed with 3-((2-((Naphthalen-2- Ylmethyl)(4-Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino) Propanoic Acid

Enzymatic activity of Carbonic Anhydrase IX-Mimic Complexed with 3-((2-((Naphthalen-2- Ylmethyl)(4-Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino) Propanoic Acid

All present enzymatic activity of Carbonic Anhydrase IX-Mimic Complexed with 3-((2-((Naphthalen-2- Ylmethyl)(4-Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino) Propanoic Acid:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase IX-Mimic Complexed with 3-((2-((Naphthalen-2- Ylmethyl)(4-Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino) Propanoic Acid, PDB code: 7sv1 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) 24.48 / 1.56
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.927, 41.43, 71.985, 90, 103.79, 90
R / Rfree (%) 17.1 / 19.8

Other elements in 7sv1:

The structure of Carbonic Anhydrase IX-Mimic Complexed with 3-((2-((Naphthalen-2- Ylmethyl)(4-Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino) Propanoic Acid also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Carbonic Anhydrase IX-Mimic Complexed with 3-((2-((Naphthalen-2- Ylmethyl)(4-Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino) Propanoic Acid (pdb code 7sv1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Carbonic Anhydrase IX-Mimic Complexed with 3-((2-((Naphthalen-2- Ylmethyl)(4-Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino) Propanoic Acid, PDB code: 7sv1:

Fluorine binding site 1 out of 1 in 7sv1

Go back to Fluorine Binding Sites List in 7sv1
Fluorine binding site 1 out of 1 in the Carbonic Anhydrase IX-Mimic Complexed with 3-((2-((Naphthalen-2- Ylmethyl)(4-Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino) Propanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Carbonic Anhydrase IX-Mimic Complexed with 3-((2-((Naphthalen-2- Ylmethyl)(4-Sulfamoylphenethyl)Amino)-2-Oxoethyl)(Phenethyl)Amino) Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:51.5
occ:1.00
 F33 A:U6V303 0.0 51.5 1.0
C30 A:U6V303 1.3 51.4 1.0
C31 A:U6V303 2.4 41.8 1.0
C29 A:U6V303 2.4 48.2 1.0
H311 A:U6V303 2.5 50.2 1.0
H291 A:U6V303 2.6 57.8 1.0
HG21 A:VAL135 3.0 35.2 1.0
HA2 A:GLY132 3.4 24.4 1.0
C32 A:U6V303 3.6 46.3 1.0
C28 A:U6V303 3.6 44.8 1.0
CG2 A:VAL135 3.8 29.4 1.0
HG22 A:VAL135 3.8 35.2 1.0
C14 A:U6V303 4.1 43.0 1.0
HG23 A:VAL135 4.2 35.2 1.0
CA A:GLY132 4.3 20.3 1.0
HA3 A:GLY132 4.3 24.4 1.0
H201 A:U6V303 4.3 56.2 1.0
H321 A:U6V303 4.4 55.6 1.0
H281 A:U6V303 4.4 53.8 1.0
HG11 A:VAL135 4.4 24.9 1.0
O A:GLY132 4.7 19.9 1.0
HG3 A:PRO202 4.9 22.6 1.0
CB A:VAL135 4.9 19.6 1.0
HB A:VAL135 5.0 23.6 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: Fri Aug 2 13:08:12 2024

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