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Fluorine in PDB 6wq7: Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(Phenethyl) Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl)Acetamide

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

All present enzymatic activity of Carbonic Anhydrase II 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 II Complexed with 2-((3-Aminopropyl)(Phenethyl) Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl)Acetamide, PDB code: 6wq7 was solved by J.T.Andring, J.E.Combs, C.Lomelino, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.28 / 1.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.134, 41.302, 72.102, 90.00, 104.33, 90.00
R / Rfree (%) 16 / 18.1

Other elements in 6wq7:

The structure of Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(Phenethyl) Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl)Acetamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(Phenethyl) Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl)Acetamide (pdb code 6wq7). 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 II Complexed with 2-((3-Aminopropyl)(Phenethyl) Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl)Acetamide, PDB code: 6wq7:

Fluorine binding site 1 out of 1 in 6wq7

Go back to Fluorine Binding Sites List in 6wq7
Fluorine binding site 1 out of 1 in the Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(Phenethyl) Amino)-N-(4-Fluorobenzyl)-N-(4-Sulfamoylphenethyl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Carbonic Anhydrase II 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:F303

b:30.9
occ:1.00
 F33 A:U6V303 0.0 30.9 1.0
C30 A:U6V303 1.3 31.9 1.0
C31 A:U6V303 2.3 29.1 1.0
C29 A:U6V303 2.4 26.4 1.0
H311 A:U6V303 2.5 34.9 1.0
H291 A:U6V303 2.6 31.7 1.0
HG21 A:VAL135 2.9 16.8 1.0
O A:HOH473 3.0 23.4 1.0
HA2 A:GLY132 3.6 14.6 1.0
C32 A:U6V303 3.6 29.1 1.0
CG2 A:VAL135 3.6 14.0 1.0
C28 A:U6V303 3.7 28.2 1.0
O A:HOH632 3.7 29.6 1.0
HG22 A:VAL135 3.7 16.8 1.0
HG23 A:VAL135 3.8 16.8 1.0
C14 A:U6V303 4.1 27.8 1.0
H321 A:U6V303 4.3 34.9 1.0
CA A:GLY132 4.4 12.1 1.0
H281 A:U6V303 4.4 33.9 1.0
HA3 A:GLY132 4.4 14.6 1.0
O A:GLY132 4.5 14.3 1.0
H201 A:U6V303 4.6 39.5 1.0
HD11 A:LEU204 4.6 16.7 1.0
HG11 A:VAL135 4.7 18.7 1.0
HG3 A:PRO202 4.7 17.4 1.0
HD12 A:LEU204 4.8 16.7 1.0
CB A:VAL135 4.9 14.3 1.0
C A:GLY132 5.0 12.2 1.0
HE2 A:PHE131 5.0 19.4 1.0

Reference:

A.Bonardi, A.Nocentini, S.Bua, J.Combs, C.L.Lomelino, J.Andring, L.Lucarini, S.Sgambellone, E.Masini, R.Mckenna, P.Gratteri, C.T.Supuran. Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed Through A Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32519851
DOI: 10.1021/ACS.JMEDCHEM.0C00733
Page generated: Fri Aug 2 03:51:29 2024

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