Fluorine in PDB 6ei4: Crystal Structure of Tyrosinase From Bacillus Megaterium with B5N Inhibitor in the Active Site

The structure of Crystal Structure of Tyrosinase From Bacillus Megaterium with B5N Inhibitor in the Active Site, PDB code: 6ei4 was solved by B.Deri, R.Gitto, Y.Pazy Benhar, A.Fishman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.10 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.650, 78.100, 81.050, 90.00, 104.52, 90.00
R / Rfree (%)	22.7 / 25.1

The structure of Crystal Structure of Tyrosinase From Bacillus Megaterium with B5N Inhibitor in the Active Site also contains other interesting chemical elements:

Copper

(Cu)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of Tyrosinase From Bacillus Megaterium with B5N Inhibitor in the Active Site (pdb code 6ei4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Tyrosinase From Bacillus Megaterium with B5N Inhibitor in the Active Site, PDB code: 6ei4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Tyrosinase From Bacillus Megaterium with B5N Inhibitor in the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Tyrosinase From Bacillus Megaterium with B5N Inhibitor in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:35.4 occ:1.00 F07 A:B5N301 0.0 35.4 1.0 C04 A:B5N301 1.4 32.6 1.0 CU A:CU302 1.9 24.9 1.0 C02 A:B5N301 2.4 27.5 1.0 C06 A:B5N301 2.4 31.4 1.0 CU A:CU303 2.6 16.9 1.0 NE2 A:HIS42 2.7 17.0 1.0 NE2 A:HIS60 2.9 23.1 1.0 CE1 A:HIS42 3.1 17.9 1.0 CE2 A:PHE227 3.4 12.3 1.0 NE2 A:HIS231 3.5 19.0 1.0 NE2 A:HIS69 3.6 11.1 1.0 CD2 A:HIS60 3.7 18.0 1.0 C01 A:B5N301 3.7 35.8 1.0 C05 A:B5N301 3.7 30.8 1.0 NE2 A:HIS208 3.7 20.6 1.0 CZ A:PHE227 3.8 9.6 1.0 CE1 A:HIS60 3.9 12.8 1.0 CD2 A:HIS42 4.0 15.4 1.0 NE2 A:HIS204 4.1 10.3 1.0 CE1 A:HIS208 4.1 16.8 1.0 CE1 A:HIS231 4.1 11.3 1.0 C03 A:B5N301 4.2 37.1 1.0 ND1 A:HIS42 4.3 19.7 1.0 CE1 A:HIS204 4.4 13.3 1.0 CD2 A:HIS69 4.5 10.7 1.0 CE1 A:HIS69 4.5 11.0 1.0 CD2 A:PHE227 4.6 11.1 1.0 CD2 A:HIS208 4.6 19.9 1.0 CD2 A:HIS231 4.6 17.0 1.0 CG1 A:VAL218 4.8 30.1 1.0 CG A:HIS42 4.8 12.9 1.0 CG A:HIS60 4.8 15.3 1.0 ND1 A:HIS60 4.9 12.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Tyrosinase From Bacillus Megaterium with B5N Inhibitor in the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Tyrosinase From Bacillus Megaterium with B5N Inhibitor in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:35.4 occ:1.00 F07 B:B5N301 0.0 35.4 1.0 C04 B:B5N301 1.4 32.6 1.0 CU B:CU302 1.9 26.1 1.0 CU B:CU303 2.3 25.7 1.0 C02 B:B5N301 2.4 27.5 1.0 C06 B:B5N301 2.4 31.4 1.0 NE2 B:HIS42 2.8 22.1 1.0 NE2 B:HIS231 3.0 15.8 1.0 NE2 B:HIS60 3.1 21.2 1.0 NE2 B:HIS69 3.3 16.0 1.0 CE2 B:PHE227 3.4 13.7 1.0 CE1 B:HIS42 3.4 19.3 1.0 NE2 B:HIS208 3.6 26.7 1.0 CZ B:PHE227 3.6 15.4 1.0 CE1 B:HIS231 3.7 13.6 1.0 C01 B:B5N301 3.7 35.8 1.0 C05 B:B5N301 3.7 30.8 1.0 CD2 B:HIS60 3.8 25.1 1.0 NE2 B:HIS204 3.9 26.7 1.0 CD2 B:HIS42 4.0 16.6 1.0 CD2 B:HIS69 4.0 11.3 1.0 CE1 B:HIS208 4.1 15.2 1.0 CD2 B:HIS231 4.1 11.4 1.0 C03 B:B5N301 4.2 37.1 1.0 CE1 B:HIS60 4.2 19.2 1.0 CE1 B:HIS69 4.2 16.3 1.0 CE1 B:HIS204 4.4 27.1 1.0 CD2 B:HIS208 4.6 23.9 1.0 CD2 B:PHE227 4.6 13.4 1.0 ND1 B:HIS42 4.6 27.8 1.0 ND1 B:HIS231 4.8 12.8 1.0 CG B:HIS42 4.9 17.6 1.0 CE1 B:PHE227 4.9 14.6 1.0

S.Ferro, B.Deri, M.P.Germano, R.Gitto, L.Ielo, M.R.Buemi, G.Certo, S.Vittorio, A.Rapisarda, Y.Pazy, A.Fishman, L.De Luca. Targeting Tyrosinase: Development and Structural Insights of Novel Inhibitors Bearing Arylpiperidine and Arylpiperazine Fragments. J. Med. Chem. V. 61 3908 2018.
ISSN: ISSN 1520-4804
PubMed: 29634898
DOI: 10.1021/ACS.JMEDCHEM.7B01745