Calcium 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:

Fluorine

(F)

3 atoms

The binding sites of Calcium atom in the Trypsin (Bovine) Complexed with Compound 4 (pdb code 7z2i). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Trypsin (Bovine) Complexed with Compound 4, PDB code: 7z2i:

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


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trypsin (Bovine) Complexed with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca305 b:4.5 occ:1.00 OE1 A:GLU70 2.3 5.1 1.0 O A:VAL75 2.3 5.0 1.0 O A:ASN72 2.3 4.5 1.0 OE2 A:GLU80 2.3 5.4 1.0 O A:HOH478 2.4 5.7 1.0 O A:HOH405 2.4 5.5 1.0 CD A:GLU70 3.3 4.4 1.0 CD A:GLU80 3.4 5.5 1.0 C A:VAL75 3.4 4.6 1.0 C A:ASN72 3.5 4.1 1.0 CG A:GLU80 3.7 6.5 1.0 OE2 A:GLU70 3.8 5.3 1.0 CA A:VAL76 4.1 5.8 1.0 N A:GLU77 4.2 5.9 1.0 N A:VAL76 4.2 5.2 1.0 N A:VAL75 4.2 4.6 1.0 CA A:ILE73 4.2 4.6 1.0 OE1 A:GLU77 4.3 7.0 1.0 N A:ILE73 4.3 4.2 1.0 N A:ASN72 4.4 4.7 1.0 CA A:VAL75 4.4 4.9 1.0 CA A:ASN72 4.4 4.7 1.0 O A:HOH538 4.5 6.5 1.0 C A:ILE73 4.5 4.3 1.0 CG A:GLU77 4.5 7.1 1.0 OE1 A:GLU80 4.5 5.9 1.0 N A:ASP71 4.6 4.6 1.0 CG A:GLU70 4.6 4.8 1.0 C A:VAL76 4.7 6.2 1.0 CA A:GLU70 4.7 4.4 1.0 CB A:GLU77 4.8 6.8 1.0 CB A:GLU70 4.8 4.6 1.0 CD A:GLU77 4.8 7.8 1.0 O A:ILE73 4.8 4.6 1.0 CB A:ASN72 4.9 5.3 1.0 N A:ASN74 4.9 4.2 1.0 O A:DMS303 4.9 7.6 1.0 C A:ASP71 4.9 4.6 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