Fluorine in PDB 4y10: Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid

All present enzymatic activity of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid:
3.4.21.4;

The structure of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid, PDB code: 4y10 was solved by B.Loll, S.Ye, A.A.Berger, U.Muelow, C.Alings, M.C.Wahl, B.Koksch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.12 / 1.37
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.694, 81.854, 123.612, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 16.5

The structure of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid (pdb code 4y10). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid, PDB code: 4y10:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ I:F15 b:18.3 occ:1.00 FG1 I:OBF15 0.0 18.3 1.0 CG I:OBF15 1.3 13.8 1.0 HG I:OBF15 1.9 16.5 1.0 FG2 I:OBF15 2.0 17.0 1.0 CB I:OBF15 2.3 12.2 1.0 H2B I:OBF15 2.4 14.6 1.0 H1B I:OBF15 2.5 14.6 1.0 O E:HOH556 3.1 19.7 1.0 OG E:SER192 3.4 18.8 1.0 O E:HOH411 3.4 22.1 1.0 HG12 E:VAL211 3.4 14.1 1.0 HG13 E:VAL211 3.4 14.1 1.0 HA E:CYS193 3.5 14.0 1.0 O E:HOH546 3.5 17.3 1.0 CA I:OBF15 3.6 11.2 1.0 HB2 E:SER192 3.7 18.5 1.0 HG11 E:VAL211 3.7 14.1 1.0 CG1 E:VAL211 3.7 11.8 1.0 C E:SER192 3.8 13.5 1.0 HA I:OBF15 3.8 13.4 1.0 O E:SER192 3.8 14.5 1.0 N E:CYS193 3.8 12.2 1.0 CA E:CYS193 4.0 11.7 1.0 HA E:TRP213 4.0 14.2 1.0 HG E:SER192 4.0 22.6 1.0 CB E:SER192 4.0 15.4 1.0 O E:CYS193 4.1 11.6 1.0 C E:CYS193 4.1 11.6 1.0 H E:CYS193 4.2 14.7 1.0 N I:OBF15 4.2 11.4 1.0 HB2 E:ASP196 4.3 13.4 1.0 HN I:OBF15 4.3 13.7 1.0 C E:TRP213 4.4 12.0 1.0 CA E:SER192 4.5 13.1 1.0 CA E:TRP213 4.5 11.8 1.0 O I:HOH232 4.6 17.7 1.0 O E:TRP213 4.6 13.2 1.0 N E:TRP213 4.6 11.5 1.0 O E:SER212 4.6 11.8 1.0 C E:SER212 4.7 11.1 1.0 N E:GLY214 4.8 13.1 1.0 C I:OBF15 4.8 10.5 1.0 HG E:SER197 4.9 13.0 1.0 HB3 E:SER192 4.9 18.5 1.0 N E:GLN194 4.9 11.7 1.0 O I:OBF15 4.9 10.6 1.0 H E:GLY214 4.9 15.7 1.0 H E:SER212 4.9 13.4 1.0 HA3 E:GLY214 4.9 17.3 1.0 H E:TRP213 4.9 13.8 1.0 OG E:SER197 5.0 10.8 1.0 C I:CYS14 5.0 11.2 1.0

Fluorine binding site 2 out of 2 in the Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4- Difluorobutanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ I:F15 b:17.0 occ:1.00 FG2 I:OBF15 0.0 17.0 1.0 CG I:OBF15 1.3 13.8 1.0 HG I:OBF15 1.9 16.5 1.0 FG1 I:OBF15 2.0 18.3 1.0 CB I:OBF15 2.3 12.2 1.0 H2B I:OBF15 2.4 14.6 1.0 HA I:OBF15 2.5 13.4 1.0 HA E:CYS193 2.7 14.0 1.0 CA I:OBF15 2.9 11.2 1.0 O E:HOH411 3.1 22.1 1.0 H1B I:OBF15 3.1 14.6 1.0 HE22 E:GLN194 3.1 16.9 1.0 C E:CYS193 3.2 11.6 1.0 NE2 E:GLN194 3.3 14.1 1.0 CA E:CYS193 3.3 11.7 1.0 O I:HOH232 3.4 17.7 1.0 N E:GLN194 3.4 11.7 1.0 HE21 E:GLN194 3.5 16.9 1.0 HA E:GLN194 3.6 13.9 1.0 O E:CYS193 3.6 11.6 1.0 H E:GLN194 3.6 14.1 1.0 N I:OBF15 3.7 11.4 1.0 CD E:GLN194 3.7 13.4 1.0 N E:CYS193 4.0 12.2 1.0 CA E:GLN194 4.1 11.6 1.0 OE1 E:GLN194 4.1 15.2 1.0 C I:CYS14 4.1 11.2 1.0 O I:CYS14 4.1 11.3 1.0 C I:OBF15 4.1 10.5 1.0 O E:SER192 4.2 14.5 1.0 HN I:OBF15 4.2 13.7 1.0 O E:HOH556 4.3 19.7 1.0 C E:SER192 4.3 13.5 1.0 O I:OBF15 4.4 10.6 1.0 HG3 E:GLN194 4.4 16.1 1.0 H E:CYS193 4.4 14.7 1.0 O I:PRO13 4.4 11.8 1.0 SG E:CYS217 4.4 17.6 1.0 HA E:TRP213 4.5 14.2 1.0 CG E:GLN194 4.5 13.4 1.0 CB E:CYS193 4.6 13.2 1.0 CB E:GLN194 4.9 12.2 1.0 H E:GLY214 4.9 15.7 1.0 HB2 E:ASP196 5.0 13.4 1.0 HG12 E:VAL211 5.0 14.1 1.0

S.Ye, B.Loll, A.A.Berger, U.Mulow, C.Alings, M.C.Wahl, B.Koksch. Fluorine Teams Up with Water to Restore Inhibitor Activity to Mutant Bpti. Chem Sci V. 6 5246 2015.
ISSN: ISSN 2041-6520
PubMed: 29449928
DOI: 10.1039/C4SC03227F