Calcium in PDB 4gux: Trypsin:Mcoti-II Complex

All present enzymatic activity of Trypsin:Mcoti-II Complex:
3.4.21.4;

The structure of Trypsin:Mcoti-II Complex, PDB code: 4gux was solved by G.J.King, N.L.Daly, L.Thorstholm, K.P.Greenwood, K.J.Rosengren, B.Heras, D.J.Craik, J.L.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.69 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	136.139, 71.852, 108.460, 90.00, 119.76, 90.00
R / Rfree (%)	15.7 / 19.4

The binding sites of Calcium atom in the Trypsin:Mcoti-II Complex (pdb code 4gux). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Trypsin:Mcoti-II Complex, PDB code: 4gux:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Trypsin:Mcoti-II Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trypsin:Mcoti-II Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:41.4 occ:1.00 OE1 A:GLU72 2.4 27.2 1.0 O A:ASN74 2.5 28.4 1.0 O A:VAL77 2.5 31.9 1.0 OE2 A:GLU82 2.5 30.1 1.0 O A:HOH548 2.6 39.1 1.0 O A:HOH544 2.6 29.0 1.0 CD A:GLU72 3.4 29.0 1.0 CD A:GLU82 3.5 34.5 1.0 C A:VAL77 3.5 38.9 1.0 C A:ASN74 3.5 27.9 1.0 CG A:GLU82 3.7 31.1 1.0 OE2 A:GLU72 3.8 30.7 1.0 N A:GLU79 4.1 30.2 1.0 CA A:VAL78 4.2 33.5 1.0 OE1 A:GLU79 4.2 32.2 1.0 CA A:ILE75 4.2 25.7 1.0 N A:VAL78 4.2 32.5 1.0 N A:VAL77 4.2 30.6 1.0 N A:ILE75 4.3 22.5 1.0 N A:ASN74 4.4 27.2 1.0 C A:ILE75 4.4 29.8 1.0 CA A:ASN74 4.4 27.1 1.0 CA A:VAL77 4.5 33.0 1.0 CG A:GLU79 4.5 35.1 1.0 N A:ASP73 4.6 24.4 1.0 C A:VAL78 4.6 35.7 1.0 OE1 A:GLU82 4.6 31.4 1.0 O A:HOH457 4.6 30.0 1.0 O A:ILE75 4.7 30.1 1.0 CG A:GLU72 4.7 27.2 1.0 O A:HOH550 4.7 41.8 1.0 CB A:GLU79 4.7 36.8 1.0 CB A:ASN74 4.8 28.4 1.0 CA A:GLU72 4.8 29.2 1.0 CD A:GLU79 4.8 40.1 1.0 N A:ASN76 4.8 28.9 1.0 CB A:GLU72 4.9 28.7 1.0

Calcium binding site 2 out of 3 in the Trypsin:Mcoti-II Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Trypsin:Mcoti-II Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:36.8 occ:1.00 O B:ASN74 2.4 23.0 1.0 O B:VAL77 2.4 23.3 1.0 OE1 B:GLU72 2.4 22.9 1.0 O B:HOH565 2.5 24.2 1.0 OE2 B:GLU82 2.5 22.5 1.0 O B:HOH564 2.8 25.1 1.0 C B:ASN74 3.4 22.2 1.0 CD B:GLU72 3.4 23.8 1.0 CD B:GLU82 3.5 24.2 1.0 C B:VAL77 3.6 26.2 1.0 OE2 B:GLU72 3.9 25.7 1.0 CG B:GLU82 3.9 26.1 1.0 N B:GLU79 4.0 22.3 1.0 CA B:VAL78 4.1 22.0 1.0 CG B:GLU79 4.1 22.1 1.0 N B:ASN74 4.2 21.9 1.0 CA B:ILE75 4.2 19.0 1.0 OE1 B:GLU79 4.2 27.4 1.0 N B:ILE75 4.3 21.3 1.0 CA B:ASN74 4.3 23.0 1.0 N B:VAL78 4.3 23.8 1.0 N B:ASP73 4.3 22.1 1.0 N B:VAL77 4.4 22.8 1.0 C B:ILE75 4.4 19.8 1.0 O B:HOH441 4.5 25.8 1.0 CB B:GLU79 4.5 25.4 1.0 O B:HOH426 4.5 26.9 1.0 C B:VAL78 4.5 23.9 1.0 CA B:VAL77 4.6 22.7 1.0 CB B:ASN74 4.6 24.2 1.0 OE1 B:GLU82 4.6 24.1 1.0 CD B:GLU79 4.6 31.2 1.0 CA B:GLU72 4.7 22.2 1.0 CG B:GLU72 4.7 21.2 1.0 O B:ILE75 4.7 23.2 1.0 CB B:GLU72 4.8 22.5 1.0 C B:ASP73 4.8 23.6 1.0 CA B:GLU79 4.9 25.5 1.0 N B:ASN76 4.9 24.2 1.0

Calcium binding site 3 out of 3 in the Trypsin:Mcoti-II Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Trypsin:Mcoti-II Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca301 b:41.8 occ:1.00 OE1 C:GLU72 2.4 28.4 1.0 O C:HOH438 2.5 37.7 1.0 O C:ASN74 2.5 32.2 1.0 O C:VAL77 2.5 33.6 1.0 OE2 C:GLU82 2.5 33.3 1.0 O C:HOH580 2.5 32.5 1.0 CD C:GLU72 3.4 33.0 1.0 CD C:GLU82 3.5 37.9 1.0 C C:VAL77 3.5 39.1 1.0 C C:ASN74 3.6 31.1 1.0 CG C:GLU82 3.7 34.4 1.0 OE2 C:GLU72 3.7 29.9 1.0 N C:GLU79 4.1 37.1 1.0 OE1 C:GLU79 4.2 36.6 1.0 CA C:ILE75 4.2 26.9 1.0 N C:VAL77 4.3 32.5 1.0 CA C:VAL78 4.3 37.9 1.0 N C:VAL78 4.3 35.2 1.0 CG C:GLU79 4.3 36.7 1.0 N C:ILE75 4.3 26.2 1.0 N C:ASN74 4.4 30.2 1.0 CA C:ASN74 4.5 28.9 1.0 C C:ILE75 4.5 33.0 1.0 CA C:VAL77 4.5 34.3 1.0 N C:ASP73 4.5 28.8 1.0 O C:HOH445 4.6 32.5 1.0 OE1 C:GLU82 4.6 36.6 1.0 CB C:GLU79 4.6 40.1 1.0 C C:VAL78 4.7 35.9 1.0 CG C:GLU72 4.7 29.3 1.0 O C:HOH525 4.7 42.2 1.0 CD C:GLU79 4.7 38.5 1.0 CA C:GLU72 4.8 29.0 1.0 CB C:ASN74 4.8 28.8 1.0 N C:ASN76 4.8 31.2 1.0 CB C:GLU72 4.9 31.5 1.0 O C:ILE75 4.9 29.1 1.0

N.L.Daly, L.Thorstholm, K.P.Greenwood, G.J.King, K.J.Rosengren, B.Heras, J.L.Martin, D.J.Craik. The Role of Cyclization in the High Potency of A Squash Trypsin Inhibitor To Be Published.