Fluorine in PDB 3ryj: Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide

All present enzymatic activity of Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide:
4.2.1.1;

The structure of Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide, PDB code: 3ryj was solved by P.W.Snyder, S.Bai, A.Heroux, G.M.Whitesides, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.38 / 1.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.554, 41.718, 72.338, 90.00, 104.20, 90.00
R / Rfree (%)	13.1 / 17

The structure of Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide (pdb code 3ryj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide, PDB code: 3ryj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:22.7 occ:1.00 F2'1 B:RYJ1 0.0 22.7 1.0 C2' B:RYJ1 1.3 19.7 1.0 F2'2 B:RYJ1 2.0 21.4 1.0 F2'3 B:RYJ1 2.2 26.1 1.0 C1' B:RYJ1 2.4 17.9 1.0 N' B:RYJ1 2.9 14.3 1.0 CD B:PRO202 3.0 15.6 1.0 CG B:PRO202 3.3 16.5 1.0 C7 B:RYJ1 3.9 13.3 1.0 CD1 B:LEU198 3.9 12.4 1.0 O B:HOH381 4.2 16.6 1.0 O' B:RYJ1 4.3 15.1 1.0 N B:PRO202 4.4 12.9 1.0 O B:PRO201 4.7 14.6 1.0 O B:HOH537 4.7 33.6 1.0 CB B:PRO202 4.8 15.6 1.0 CD1 B:LEU204 4.8 18.1 1.0 C1 B:RYJ1 4.9 11.4 1.0

Fluorine binding site 2 out of 3 in the Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:21.4 occ:1.00 F2'2 B:RYJ1 0.0 21.4 1.0 C2' B:RYJ1 1.3 19.7 1.0 F2'1 B:RYJ1 2.0 22.7 1.0 F2'3 B:RYJ1 2.2 26.1 1.0 C1' B:RYJ1 2.4 17.9 1.0 N' B:RYJ1 2.8 14.3 1.0 O' B:RYJ1 3.1 15.1 1.0 C7 B:RYJ1 3.2 13.3 1.0 CE2 B:PHE131 3.6 17.8 1.0 CG1 B:VAL135 3.9 16.9 1.0 O B:HOH573 3.9 45.4 1.0 CD1 B:LEU198 4.1 12.4 1.0 CZ B:PHE131 4.1 16.1 1.0 C1 B:RYJ1 4.4 11.4 1.0 CG2 B:VAL135 4.4 16.0 1.0 O B:HOH537 4.4 33.6 1.0 CB B:VAL135 4.5 16.8 1.0 CD2 B:PHE131 4.7 17.4 1.0 CD B:PRO202 4.9 15.6 1.0 CG B:PRO202 4.9 16.5 1.0

Fluorine binding site 3 out of 3 in the Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Carbonic Anhydrase Complexed with 4-Sulfamoyl-N-(2,2,2- Trifluoroethyl)Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F1 b:26.1 occ:1.00 F2'3 B:RYJ1 0.0 26.1 1.0 C2' B:RYJ1 1.3 19.7 1.0 F2'2 B:RYJ1 2.2 21.4 1.0 F2'1 B:RYJ1 2.2 22.7 1.0 C1' B:RYJ1 2.3 17.9 1.0 O B:HOH573 3.4 45.4 1.0 O B:HOH537 3.6 33.6 1.0 N' B:RYJ1 3.6 14.3 1.0 O' B:RYJ1 4.3 15.1 1.0 C7 B:RYJ1 4.4 13.3 1.0 CE2 B:PHE131 4.6 17.8 1.0 CD B:PRO202 4.9 15.6 1.0

J.Mecinovic, P.W.Snyder, K.A.Mirica, S.Bai, E.T.Mack, R.L.Kwant, D.T.Moustakas, A.Heroux, G.M.Whitesides. Fluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the "Hydrophobic Wall" of Carbonic Anhydrase. J.Am.Chem.Soc. V. 133 14017 2011.
ISSN: ISSN 0002-7863
PubMed: 21790183
DOI: 10.1021/JA2045293