Calcium in PDB 5lh4: Trypsin Inhibitors For the Treatment of Pancreatitis - Cpd 1

All present enzymatic activity of Trypsin Inhibitors For the Treatment of Pancreatitis - Cpd 1:
3.4.21.4;

The structure of Trypsin Inhibitors For the Treatment of Pancreatitis - Cpd 1, PDB code: 5lh4 was solved by N.Schiering, A.D'arcy, P.Skaanderup, O.Simic, T.Brandl, J.Woelcke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.06 / 1.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.585, 58.235, 66.666, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 17.9

The binding sites of Calcium atom in the Trypsin Inhibitors For the Treatment of Pancreatitis - Cpd 1 (pdb code 5lh4). 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 Inhibitors For the Treatment of Pancreatitis - Cpd 1, PDB code: 5lh4:

Calcium binding site 1 out of 1 in the Trypsin Inhibitors For the Treatment of Pancreatitis - Cpd 1


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trypsin Inhibitors For the Treatment of Pancreatitis - Cpd 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:11.9 occ:1.00 OE1 A:GLU70 2.2 12.5 1.0 O A:VAL75 2.2 11.2 1.0 O A:ASN72 2.3 10.7 1.0 O A:HOH422 2.3 14.7 1.0 OE2 A:GLU80 2.3 11.9 1.0 O A:HOH473 2.4 13.9 1.0 CD A:GLU70 3.3 11.8 1.0 C A:VAL75 3.4 10.9 1.0 CD A:GLU80 3.4 14.1 1.0 C A:ASN72 3.5 11.4 1.0 OE2 A:GLU70 3.7 13.5 1.0 CG A:GLU80 3.7 14.8 1.0 CA A:VAL76 4.1 11.4 1.0 N A:GLU77 4.2 12.8 1.0 N A:VAL76 4.2 10.8 1.0 N A:VAL75 4.2 9.5 1.0 CA A:ILE73 4.3 8.6 1.0 OE1 A:GLU77 4.3 15.8 1.0 N A:ASN72 4.3 11.3 1.0 N A:ILE73 4.3 8.9 1.0 CA A:VAL75 4.4 9.6 1.0 CA A:ASN72 4.4 9.5 1.0 O A:HOH516 4.5 13.5 1.0 CG A:GLU77 4.5 16.4 1.0 N A:ASP71 4.5 11.1 1.0 C A:ILE73 4.5 9.8 1.0 OE1 A:GLU80 4.5 14.5 1.0 CG A:GLU70 4.6 11.4 1.0 C A:VAL76 4.7 14.9 1.0 CA A:GLU70 4.7 9.7 1.0 CB A:GLU70 4.8 10.2 1.0 CD A:GLU77 4.8 19.9 1.0 CB A:GLU77 4.8 14.3 1.0 CB A:ASN72 4.8 9.5 1.0 N A:ASN74 4.9 8.9 1.0 O A:ILE73 4.9 10.1 1.0 C A:ASP71 4.9 13.0 1.0 O A:DMS302 4.9 18.0 1.0

T.Brandl, O.Simic, P.R.Skaanderup, K.Namoto, F.Berst, C.Ehrhardt, N.Schiering, I.Mueller, J.Woelcke. Trypsin Inhibitors For the Treatment of Pancreatitis. Bioorg. Med. Chem. Lett. V. 26 4340 2016.
ISSN: ESSN 1464-3405
PubMed: 27476144
DOI: 10.1016/J.BMCL.2016.07.029