Calcium in PDB 4bnr: Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor

All present enzymatic activity of Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor:
3.4.21.4;

The structure of Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor, PDB code: 4bnr was solved by T.Molnar, J.Voros, B.Szeder, K.Takats, J.Kardos, G.Katona, L.Graf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.896 / 2.00
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	138.980, 138.980, 93.370, 90.00, 90.00, 120.00
R / Rfree (%)	14.94 / 18.22

The binding sites of Calcium atom in the Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor (pdb code 4bnr). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor, PDB code: 4bnr:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca600 b:34.9 occ:1.00 O A:HOH2088 2.1 36.5 1.0 OE1 A:GLU70 2.4 30.6 1.0 O A:ASP72 2.4 40.1 1.0 OE2 A:GLU80 2.4 41.0 1.0 O A:VAL75 2.4 38.7 1.0 OE1 A:GLU77 2.4 41.9 1.0 H A:GLU77 3.3 59.0 1.0 CD A:GLU70 3.3 33.8 1.0 C A:ASP72 3.4 36.8 1.0 CD A:GLU77 3.5 49.1 1.0 CD A:GLU80 3.5 40.7 1.0 OE2 A:GLU70 3.5 33.7 1.0 HG2 A:GLU80 3.6 42.9 1.0 C A:VAL75 3.6 49.2 1.0 H A:ASP72 3.6 41.7 1.0 HG3 A:GLU77 3.6 68.8 1.0 H A:LEU71 3.6 43.3 1.0 HA A:MET73 3.6 49.3 1.0 HA A:ASN76 3.7 67.8 1.0 H A:VAL75 3.8 53.4 1.0 HB2 A:GLU77 3.8 65.7 1.0 CG A:GLU80 3.9 35.8 1.0 HG3 A:GLU80 3.9 42.9 1.0 CG A:GLU77 4.0 57.4 1.0 N A:GLU77 4.0 49.2 1.0 HG11 A:VAL75 4.0 76.3 1.0 N A:ASP72 4.1 34.7 1.0 HB3 A:ASP72 4.1 47.2 1.0 HA A:GLU70 4.2 40.5 1.0 CA A:ASP72 4.3 38.4 1.0 N A:MET73 4.3 36.0 1.0 CB A:GLU77 4.3 54.8 1.0 CA A:MET73 4.3 41.0 1.0 CA A:ASN76 4.4 56.5 1.0 N A:ASN76 4.4 49.7 1.0 N A:VAL75 4.4 44.5 1.0 N A:LEU71 4.5 36.1 1.0 OE2 A:GLU77 4.5 54.3 1.0 OE1 A:GLU80 4.6 43.8 1.0 CA A:VAL75 4.6 47.5 1.0 C A:ASN76 4.6 57.9 1.0 CG A:GLU70 4.7 32.4 1.0 C A:MET73 4.7 36.3 1.0 CB A:ASP72 4.7 39.4 1.0 HG3 A:GLU70 4.8 38.8 1.0 CA A:GLU77 4.8 53.7 1.0 CG1 A:VAL75 4.8 63.6 1.0 HG2 A:GLU77 4.9 68.8 1.0 HG13 A:VAL75 4.9 76.3 1.0

Calcium binding site 2 out of 4 in the Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:40.8 occ:1.00 O A:HOH2175 2.4 39.9 1.0 OE1 A:GLU231 2.5 35.7 1.0 O A:MET180 2.5 31.0 1.0 OD2 A:ASP165 2.6 47.9 1.0 O A:ASP178 2.6 35.9 1.0 O A:HOH2176 2.6 31.7 1.0 OD1 A:ASP165 2.7 47.8 1.0 CG A:ASP165 3.0 50.0 1.0 CD A:GLU231 3.5 38.1 1.0 C A:MET180 3.6 29.9 1.0 C A:ASP178 3.7 39.0 1.0 HA A:ILE181 3.7 37.8 1.0 HE1 A:TYR234 3.9 52.0 1.0 OE2 A:GLU231 3.9 43.9 1.0 H A:MET180 4.0 35.9 1.0 HB A:ILE181 4.0 36.1 1.0 HA A:ASP178 4.0 49.0 1.0 HH A:TYR234 4.1 60.5 1.0 O A:HOH2145 4.1 43.4 1.0 N A:MET180 4.2 29.9 1.0 HB2 A:GLU231 4.2 33.4 1.0 CA A:ILE181 4.4 31.5 1.0 N A:ILE181 4.4 31.9 1.0 HG13 A:ILE181 4.4 44.4 1.0 CA A:ASP178 4.4 40.9 1.0 O A:LEU177 4.5 32.7 1.0 CE1 A:TYR234 4.5 43.4 1.0 O A:HOH2171 4.5 35.5 1.0 HA A:SER179 4.5 37.3 1.0 CB A:ASP165 4.5 46.0 1.0 O A:HOH2178 4.5 42.2 1.0 CA A:MET180 4.5 29.3 1.0 CB A:ILE181 4.6 30.1 1.0 O A:HOH2078 4.6 35.1 1.0 O A:HOH2174 4.6 48.4 1.0 N A:SER179 4.6 35.8 1.0 OH A:TYR234 4.6 50.5 1.0 C A:SER179 4.7 29.4 1.0 CG A:GLU231 4.7 28.1 1.0 HB3 A:GLU231 4.7 33.4 1.0 CB A:GLU231 4.8 27.9 1.0 HB2 A:ASP165 4.8 55.2 1.0 CA A:SER179 4.8 31.1 1.0 O A:HOH2177 4.9 46.1 1.0 HB3 A:ASP165 4.9 55.2 1.0 CZ A:TYR234 4.9 45.2 1.0 CG1 A:ILE181 5.0 37.0 1.0

Calcium binding site 3 out of 4 in the Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca600 b:35.1 occ:1.00 O B:VAL75 2.3 41.0 1.0 OE2 B:GLU80 2.3 35.1 1.0 OE1 B:GLU70 2.3 33.1 1.0 O B:HOH2059 2.4 28.6 1.0 O B:ASP72 2.4 33.0 1.0 OE1 B:GLU77 2.6 43.2 1.0 HG3 B:GLU77 3.3 70.4 1.0 CD B:GLU70 3.3 31.3 1.0 H B:GLU77 3.3 42.0 1.0 CD B:GLU80 3.4 34.8 1.0 C B:ASP72 3.4 35.0 1.0 C B:VAL75 3.5 40.2 1.0 HA B:ASN76 3.5 52.0 1.0 CD B:GLU77 3.6 57.1 1.0 OE2 B:GLU70 3.6 29.8 1.0 H B:ASP72 3.6 37.3 1.0 HG2 B:GLU80 3.6 34.6 1.0 H B:LEU71 3.6 34.9 1.0 HA B:MET73 3.7 45.0 1.0 H B:VAL75 3.7 47.2 1.0 HG11 B:VAL75 3.7 59.5 1.0 CG B:GLU77 3.9 58.6 1.0 CG B:GLU80 3.9 28.9 1.0 HG3 B:GLU80 4.0 34.6 1.0 N B:GLU77 4.0 35.0 1.0 HB2 B:GLU77 4.0 60.9 1.0 N B:ASP72 4.1 31.1 1.0 HB3 B:ASP72 4.2 46.9 1.0 HA B:GLU70 4.2 36.3 1.0 CA B:ASN76 4.2 43.4 1.0 N B:ASN76 4.3 41.7 1.0 CA B:ASP72 4.3 31.1 1.0 N B:MET73 4.3 34.5 1.0 CA B:MET73 4.4 37.5 1.0 N B:VAL75 4.4 39.3 1.0 HG13 B:VAL75 4.4 59.5 1.0 CB B:GLU77 4.4 50.8 1.0 N B:LEU71 4.5 29.1 1.0 OE1 B:GLU80 4.5 32.2 1.0 CG1 B:VAL75 4.5 49.6 1.0 CA B:VAL75 4.5 43.9 1.0 C B:ASN76 4.6 39.5 1.0 OE2 B:GLU77 4.7 60.5 1.0 CG B:GLU70 4.7 30.2 1.0 HG2 B:GLU77 4.7 70.4 1.0 CB B:ASP72 4.8 39.1 1.0 HG3 B:GLU70 4.8 36.2 1.0 C B:MET73 4.8 36.9 1.0 CA B:GLU77 4.9 42.7 1.0

Calcium binding site 4 out of 4 in the Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Extremely Stable Complex of Crayfish Trypsin with Bovine Trypsin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca601 b:50.7 occ:1.00 OE1 B:GLU231 2.4 60.0 1.0 O B:MET180 2.5 46.7 1.0 O B:ASP178 2.5 47.6 1.0 OD1 B:ASP165 2.8 60.4 1.0 OD2 B:ASP165 2.8 70.6 1.0 CG B:ASP165 3.2 65.7 1.0 CD B:GLU231 3.5 54.0 1.0 C B:MET180 3.6 47.8 1.0 C B:ASP178 3.6 48.0 1.0 HH B:TYR234 3.7 73.0 1.0 HE1 B:TYR234 3.7 75.4 1.0 H B:MET180 3.8 58.1 1.0 HA B:ILE181 3.8 57.2 1.0 HA B:ASP178 3.9 62.7 1.0 OE2 B:GLU231 3.9 54.9 1.0 HB B:ILE181 4.0 46.3 1.0 N B:MET180 4.1 48.4 1.0 HB2 B:GLU231 4.2 51.0 1.0 OH B:TYR234 4.3 60.8 1.0 CE1 B:TYR234 4.3 62.8 1.0 CA B:ASP178 4.4 52.2 1.0 N B:ILE181 4.4 45.2 1.0 HA B:SER179 4.4 55.8 1.0 CA B:ILE181 4.5 47.7 1.0 CA B:MET180 4.5 45.0 1.0 O B:LEU177 4.5 47.1 1.0 N B:SER179 4.6 48.7 1.0 HG13 B:ILE181 4.6 62.2 1.0 CZ B:TYR234 4.7 63.3 1.0 C B:SER179 4.7 46.1 1.0 CB B:ILE181 4.7 38.6 1.0 CG B:GLU231 4.7 44.7 1.0 CB B:ASP165 4.7 61.7 1.0 O B:HOH2115 4.7 38.3 1.0 CB B:GLU231 4.8 42.5 1.0 HB3 B:GLU231 4.8 51.0 1.0 CA B:SER179 4.8 46.5 1.0 HB3 B:ASP178 5.0 67.8 1.0

T.Molnar, J.Voros, B.Szeder, K.Takats, J.Kardos, G.Katona, L.Graf. Comparison of Complexes Formed By A Crustacean and A Vertebrate Trypsin with Bovine Pancreatic Trypsin Inhibitor - the Key to Achieving Extreme Stability? Febs J. V. 280 5750 2013.
ISSN: ISSN 1742-464X
PubMed: 24034223
DOI: 10.1111/FEBS.12491