Fluorine in PDB 7z2i: Trypsin (Bovine) Complexed with Compound 4

All present enzymatic activity of Trypsin (Bovine) Complexed with Compound 4:
3.4.21.4;

The structure of Trypsin (Bovine) Complexed with Compound 4, PDB code: 7z2i was solved by N.Schiering, C.Dalvit, A.Vulpetti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.43 / 1.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.552, 58.299, 66.855, 90, 90, 90
R / Rfree (%)	13.5 / 15

The structure of Trypsin (Bovine) Complexed with Compound 4 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the Trypsin (Bovine) Complexed with Compound 4 (pdb code 7z2i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Trypsin (Bovine) Complexed with Compound 4, PDB code: 7z2i:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Trypsin (Bovine) Complexed with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Trypsin (Bovine) Complexed with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:22.7 occ:1.00 F1 A:I9O306 0.0 22.7 1.0 C2 A:I9O306 1.4 22.3 1.0 F3 A:I9O306 2.2 23.8 1.0 F4 A:I9O306 2.2 23.9 1.0 C5 A:I9O306 2.4 20.0 1.0 C13 A:I9O306 2.8 19.0 1.0 O A:HOH807 3.0 35.4 1.0 O A:HOH780 3.4 29.7 1.0 C6 A:I9O306 3.6 17.6 1.0 C11 A:I9O306 4.2 17.5 1.0 C8 A:I9O306 4.8 15.4 1.0 O A:HOH772 4.8 11.1 1.0

Fluorine binding site 2 out of 3 in the Trypsin (Bovine) Complexed with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Trypsin (Bovine) Complexed with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:23.8 occ:1.00 F3 A:I9O306 0.0 23.8 1.0 C2 A:I9O306 1.4 22.3 1.0 F1 A:I9O306 2.2 22.7 1.0 F4 A:I9O306 2.2 23.9 1.0 C5 A:I9O306 2.4 20.0 1.0 C6 A:I9O306 2.8 17.6 1.0 CG A:GLN192 3.4 14.0 1.0 OE1 A:GLN192 3.5 19.5 1.0 C13 A:I9O306 3.6 19.0 1.0 CD A:GLN192 3.6 17.3 1.0 O A:HOH465 3.7 10.8 1.0 O A:HOH780 3.9 29.7 1.0 O A:HOH807 3.9 35.4 1.0 C8 A:I9O306 4.2 15.4 1.0 O A:HOH738 4.3 27.7 1.0 NE2 A:GLN192 4.6 19.0 1.0 CB A:GLN192 4.6 9.2 1.0 O A:HOH431 4.7 26.1 1.0 C11 A:I9O306 4.8 17.5 1.0

Fluorine binding site 3 out of 3 in the Trypsin (Bovine) Complexed with Compound 4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Trypsin (Bovine) Complexed with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:23.9 occ:1.00 F4 A:I9O306 0.0 23.9 1.0 C2 A:I9O306 1.4 22.3 1.0 F3 A:I9O306 2.2 23.8 1.0 F1 A:I9O306 2.2 22.7 1.0 C5 A:I9O306 2.3 20.0 1.0 C6 A:I9O306 3.1 17.6 1.0 O A:HOH780 3.3 29.7 1.0 C13 A:I9O306 3.3 19.0 1.0 O A:HOH465 3.6 10.8 1.0 O A:HOH738 3.7 27.7 1.0 O A:HOH431 3.8 26.1 1.0 CD2 A:HIS57 4.3 6.1 1.0 C8 A:I9O306 4.4 15.4 1.0 O A:HOH681 4.5 14.3 1.0 C11 A:I9O306 4.5 17.5 1.0 NE2 A:HIS57 4.7 6.9 1.0 OG A:SER195 4.7 7.1 1.0 O A:HOH807 4.9 35.4 1.0 C9 A:I9O306 4.9 15.8 1.0

A.Vulpetti, A.Lingel, C.Dalvit, N.Schiering, L.Oberer, C.Henry, Y.Lu. Efficient Screening of Target-Specific Selected Compounds in Mixtures By 19 F uc(Nmr) Binding Assay with Predicted 19 F uc(Nmr) Chemical Shifts. Chemmedchem V. 17 00163 2022.
ISSN: ESSN 1860-7187
PubMed: 35475323
DOI: 10.1002/CMDC.202200163