Calcium in PDB 2fi5: Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin

All present enzymatic activity of Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin:
3.4.21.4;

The structure of Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin, PDB code: 2fi5 was solved by E.Zakharova, M.P.Horvath, D.P.Goldenberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.58
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.726, 81.615, 124.068, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 22.3

The structure of Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Calcium atom in the Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin (pdb code 2fi5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin, PDB code: 2fi5:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca2002 b:13.3 occ:1.00 OE2 E:GLU70 2.2 11.4 1.0 O E:VAL75 2.3 17.7 1.0 OE2 E:GLU80 2.3 16.3 1.0 O E:HOH2020 2.3 14.1 1.0 O E:HOH2043 2.3 14.0 1.0 O E:ASN72 2.4 12.7 1.0 CD E:GLU70 3.3 10.6 1.0 CD E:GLU80 3.3 16.9 1.0 C E:VAL75 3.4 18.8 1.0 C E:ASN72 3.5 13.2 1.0 CG E:GLU80 3.7 17.0 1.0 OE1 E:GLU70 3.7 11.2 1.0 N E:GLU77 4.1 21.9 1.0 CA E:VAL76 4.1 21.0 1.0 N E:VAL76 4.2 19.8 1.0 N E:VAL75 4.3 17.5 1.0 CA E:ILE73 4.3 14.2 0.5 N E:ILE73 4.3 13.5 0.5 OE1 E:GLU77 4.4 20.4 1.0 N E:ASN72 4.4 12.7 1.0 N E:ILE73 4.4 13.6 0.5 CA E:VAL75 4.4 18.6 1.0 CA E:ASN72 4.5 13.1 1.0 CG E:GLU77 4.5 21.9 1.0 OE1 E:GLU80 4.5 17.7 1.0 CA E:ILE73 4.5 14.4 0.5 O E:HOH2059 4.5 15.0 1.0 C E:ILE73 4.5 14.6 0.5 C E:VAL76 4.5 21.8 1.0 CG E:GLU70 4.6 12.1 1.0 N E:ASP71 4.6 12.9 1.0 C E:ILE73 4.7 14.8 0.5 CB E:ASN72 4.7 13.6 1.0 CB E:GLU77 4.7 22.3 1.0 O E:ILE73 4.8 14.4 0.5 CA E:GLU70 4.8 11.9 1.0 O E:HOH2103 4.8 25.5 1.0 CD E:GLU77 4.9 23.3 1.0 CB E:GLU70 4.9 11.9 1.0 N E:ASN74 5.0 15.1 1.0 O E:ILE73 5.0 14.4 0.5

Calcium binding site 2 out of 2 in the Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of A Bpti Variant (CYS38->Ser) in Complex with Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ I:Ca2003 b:13.2 occ:0.50 CG I:GLN31 2.4 6.7 0.5 O I:HOH801 2.8 24.7 1.0 N I:THR32 2.8 6.8 1.0 CB I:GLN31 3.0 9.7 0.5 CA I:GLN31 3.1 8.2 0.5 CB I:GLN31 3.1 5.1 0.5 CA I:GLN31 3.2 5.8 0.5 OG1 I:THR32 3.4 8.1 1.0 C I:GLN31 3.4 8.3 0.5 CG I:GLN31 3.5 11.4 0.5 C I:GLN31 3.5 6.7 0.5 CA I:THR32 3.9 6.4 1.0 O I:THR32 4.1 7.9 1.0 CB I:THR32 4.1 7.3 1.0 CD I:GLN31 4.1 14.3 0.5 OE1 I:GLN31 4.4 16.0 0.5 C I:THR32 4.5 7.6 1.0 CG2 I:THR32 4.5 7.4 1.0 N I:GLN31 4.5 8.1 0.5 N I:GLN31 4.6 6.4 0.5 O I:GLN31 4.7 8.2 0.5 O I:GLN31 4.7 7.1 0.5 O I:CYS30 4.8 8.8 1.0 NE2 I:GLN31 4.9 14.2 0.5

E.Zakharova, M.P.Horvath, D.P.Goldenberg. Functional and Structural Roles of the CYS14-CYS38 Disulfide of Bovine Pancreatic Trypsin Inhibitor. J.Mol.Biol. V. 382 998 2008.
ISSN: ISSN 0022-2836
PubMed: 18692070
DOI: 10.1016/J.JMB.2008.07.063