Calcium in PDB 9bot: Human Mesotrypsin (PRSS3) Unliganded and in Autoinhibited (E*) Conformation

All present enzymatic activity of Human Mesotrypsin (PRSS3) Unliganded and in Autoinhibited (E*) Conformation:
3.4.21.4;

The structure of Human Mesotrypsin (PRSS3) Unliganded and in Autoinhibited (E*) Conformation, PDB code: 9bot was solved by M.Coban, B.Sankaran, E.S.Radisky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.10 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.024, 77.7, 93.623, 90, 90, 90
R / Rfree (%)	14.7 / 19.5

The binding sites of Calcium atom in the Human Mesotrypsin (PRSS3) Unliganded and in Autoinhibited (E*) Conformation (pdb code 9bot). 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 Human Mesotrypsin (PRSS3) Unliganded and in Autoinhibited (E*) Conformation, PDB code: 9bot:

Calcium binding site 1 out of 1 in the Human Mesotrypsin (PRSS3) Unliganded and in Autoinhibited (E*) Conformation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human Mesotrypsin (PRSS3) Unliganded and in Autoinhibited (E*) Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:17.4 occ:0.68 OE2 A:GLU80 2.0 14.8 1.0 O A:VAL75 2.1 16.4 1.0 OE1 A:GLU70 2.1 15.4 0.9 O A:HOH434 2.2 12.6 1.0 O A:ASN72 2.2 14.6 1.0 OE1 A:GLU77 2.3 17.0 1.0 CD A:GLU80 3.1 15.8 0.7 CD A:GLU70 3.1 14.5 0.9 CD A:GLU77 3.2 18.6 0.2 C A:VAL75 3.2 16.6 1.0 HG2 A:GLU80 3.3 18.5 1.0 HA A:LEU76 3.3 22.4 0.9 H A:GLU77 3.4 23.8 0.8 C A:ASN72 3.4 14.3 1.0 H A:VAL75 3.5 19.8 0.6 OE2 A:GLU70 3.5 14.6 1.0 HA A:ILE73 3.6 15.5 0.2 CG A:GLU80 3.6 15.4 1.0 HG3 A:GLU80 3.6 18.5 0.8 H A:HIS71 3.9 15.3 1.0 CA A:LEU76 4.0 18.7 0.7 N A:LEU76 4.0 17.5 0.9 HA A:GLU70 4.0 12.2 1.0 N A:GLU77 4.0 19.8 1.0 N A:VAL75 4.1 16.5 0.9 HG3 A:GLU77 4.1 24.0 1.0 HB3 A:ASN72 4.1 16.8 0.7 O A:HOH452 4.1 18.6 1.0 H A:ASN72 4.1 17.6 1.0 OE2 A:GLU77 4.1 19.1 0.8 CG A:GLU77 4.2 20.0 0.7 HD23 A:LEU76 4.2 23.0 0.8 HB2 A:GLU77 4.2 24.6 0.9 OE1 A:GLU80 4.2 16.6 0.9 CA A:VAL75 4.2 16.8 0.8 CA A:ILE73 4.3 12.9 1.0 N A:ILE73 4.3 15.1 1.0 HB3 A:GLU70 4.3 13.9 1.0 CA A:ASN72 4.4 14.5 1.0 N A:ASN72 4.4 14.7 0.9 O A:HOH562 4.5 30.3 1.0 C A:LEU76 4.5 20.6 0.7 CG A:GLU70 4.5 13.8 1.0 C A:ILE73 4.5 14.1 0.9 HB A:VAL75 4.5 20.4 1.0 CB A:GLU77 4.6 20.5 0.8 N A:HIS71 4.7 12.8 1.0 CB A:GLU70 4.7 11.6 1.0 CB A:ASN72 4.7 14.0 1.0 CA A:GLU70 4.8 10.1 1.0 H A:LEU76 4.8 21.0 0.8 N A:LYS74 4.9 14.7 1.0 O A:ILE73 4.9 15.4 1.0 HG2 A:GLU70 4.9 16.6 1.0 CB A:VAL75 4.9 17.0 1.0 CA A:GLU77 4.9 20.4 1.0 H A:LYS74 5.0 17.7 1.0 HA A:VAL75 5.0 20.2 0.7

M.Coban, M.Gokara, L.M.F.Vargas, S.Tanzer, S.Zhou, A.Hockla, B.Sankaran, T.R.Caulfield, E.S.Radisky. Discovery of An Autoinhibited Conformation in Mesotrypsin Reveals A New Strategy For Selective Serine Protease Inhibition. Sci Adv 2025.
ISSN: ESSN 2375-2548
DOI: 10.1126/SCIADV.ADU9129