Calcium in PDB 3l3t: Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K)

All present enzymatic activity of Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K):
3.4.21.4;

The structure of Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K), PDB code: 3l3t was solved by M.A.Salameh, A.S.Soares, E.S.Radisky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.52 / 2.38
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	92.793, 130.067, 132.338, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.7

The binding sites of Calcium atom in the Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K) (pdb code 3l3t). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K), PDB code: 3l3t:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca250 b:80.8 occ:1.00 OE1 A:GLU70 2.5 54.1 1.0 O A:VAL75 2.5 40.9 1.0 O A:ASN72 2.7 45.4 1.0 OE1 A:GLU77 2.7 44.6 1.0 OE2 A:GLU80 2.7 30.4 1.0 O A:HOH269 2.9 60.7 1.0 CD A:GLU70 3.4 47.2 1.0 CD A:GLU77 3.5 47.7 1.0 C A:VAL75 3.6 45.6 1.0 C A:ASN72 3.6 31.8 1.0 CG A:GLU77 3.7 41.5 1.0 OE2 A:GLU70 3.8 43.7 1.0 CD A:GLU80 3.9 53.1 1.0 N A:GLU77 4.2 38.7 1.0 CA A:ILE73 4.3 33.4 1.0 N A:ASN72 4.3 35.7 1.0 CA A:LEU76 4.3 38.0 1.0 N A:ILE73 4.3 30.7 1.0 N A:VAL75 4.4 37.1 1.0 N A:LEU76 4.4 42.5 1.0 CB A:GLU77 4.4 39.1 1.0 CG A:GLU80 4.4 53.9 1.0 CA A:ASN72 4.5 31.3 1.0 C A:ILE73 4.5 36.1 1.0 CA A:VAL75 4.5 40.7 1.0 OE2 A:GLU77 4.5 47.7 1.0 N A:HIS71 4.6 31.2 1.0 O A:HOH252 4.6 41.4 1.0 CA A:GLU70 4.6 29.5 1.0 C A:LEU76 4.7 44.1 1.0 CG A:GLU70 4.7 43.1 1.0 O A:ILE73 4.9 36.7 1.0 CB A:GLU70 4.9 31.4 1.0 O1 A:FMT2 4.9 77.1 1.0 CB A:ASN72 4.9 25.1 1.0 OE1 A:GLU80 4.9 61.7 1.0 CA A:GLU77 5.0 40.1 1.0 N A:LYS74 5.0 36.1 1.0 CB A:GLU80 5.0 41.7 1.0

Calcium binding site 2 out of 4 in the Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1 b:69.0 occ:1.00 O B:ASN72 2.7 53.9 1.0 O B:VAL75 2.7 48.0 1.0 OE2 B:GLU70 2.9 72.0 1.0 OE1 B:GLU77 2.9 64.6 1.0 OE2 B:GLU80 2.9 40.9 1.0 CD B:GLU70 3.0 51.2 1.0 O B:HOH308 3.4 44.4 1.0 CD B:GLU77 3.4 71.5 1.0 CG B:GLU70 3.5 45.3 1.0 C B:ASN72 3.5 40.1 1.0 OE1 B:GLU70 3.5 47.3 1.0 CG B:GLU77 3.5 62.9 1.0 C B:VAL75 3.8 45.8 1.0 N B:ASN72 3.9 33.4 1.0 N B:HIS71 4.1 39.7 1.0 CD B:GLU80 4.2 56.5 1.0 N B:ILE73 4.2 43.4 1.0 CA B:ASN72 4.2 33.3 1.0 CA B:ILE73 4.2 39.5 1.0 CA B:GLU70 4.3 33.7 1.0 OE2 B:GLU77 4.4 76.8 1.0 CB B:GLU70 4.5 34.5 1.0 N B:VAL75 4.5 41.0 1.0 N B:GLU77 4.5 39.8 1.0 C B:ILE73 4.6 37.9 1.0 CA B:LEU76 4.7 48.5 1.0 N B:LEU76 4.7 46.5 1.0 CA B:VAL75 4.7 40.0 1.0 CB B:ASN72 4.7 34.0 1.0 C B:GLU70 4.8 37.2 1.0 C B:HIS71 4.8 30.9 1.0 CB B:GLU77 4.8 45.1 1.0 CG B:GLU80 4.8 55.1 1.0 N B:LYS74 4.9 38.6 1.0

Calcium binding site 3 out of 4 in the Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca3 b:98.8 occ:1.00 O C:HOH289 2.8 46.3 1.0 O C:ASN72 3.1 53.8 1.0 OE1 C:GLU77 3.1 86.5 1.0 OE2 C:GLU80 3.2 37.0 1.0 O C:VAL75 3.2 57.9 1.0 OE1 C:GLU70 3.2 70.8 1.0 CG C:GLU70 3.4 52.7 1.0 CG C:GLU80 3.7 41.2 1.0 CD C:GLU70 3.8 62.2 1.0 CD C:GLU80 3.9 43.4 1.0 CA C:ILE73 3.9 43.0 1.0 O C:ILE73 4.0 51.1 1.0 C C:ILE73 4.0 47.6 1.0 C C:ASN72 4.1 46.5 1.0 C C:VAL75 4.2 57.7 1.0 CD C:GLU77 4.4 98.2 1.0 CB C:GLU70 4.4 41.8 1.0 N C:ILE73 4.5 42.2 1.0 N C:VAL75 4.6 58.7 1.0 CD2 C:LEU76 4.7 56.7 1.0 N C:LYS74 4.8 46.9 1.0 CB C:GLU80 4.9 37.6 1.0 N C:LEU76 4.9 54.9 1.0 CA C:LEU76 4.9 52.9 1.0 CA C:GLU70 5.0 46.7 1.0

Calcium binding site 4 out of 4 in the Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Human Mesotrypsin Complexed with Amyloid Precursor Protein Inhibitor Variant (APPIR15K) within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca4 b:0.7 occ:1.00 OE2 D:GLU80 2.7 66.2 1.0 O D:HOH267 2.8 59.0 1.0 O D:ASN72 2.9 60.4 1.0 OE1 D:GLU70 2.9 85.5 1.0 O D:VAL75 3.0 61.4 1.0 CD D:GLU80 3.5 67.0 1.0 CG D:GLU70 3.6 66.0 1.0 CG D:GLU80 3.7 67.7 1.0 CD D:GLU70 3.7 77.8 1.0 C D:ASN72 3.8 53.9 1.0 CA D:ILE73 3.9 59.2 1.0 C D:VAL75 4.0 64.5 1.0 C D:ILE73 4.1 58.7 1.0 N D:ILE73 4.3 57.8 1.0 O D:ILE73 4.4 60.0 1.0 O D:HOH252 4.4 49.5 1.0 N D:VAL75 4.4 68.2 1.0 OE1 D:GLU80 4.5 64.7 1.0 CB D:GLU70 4.5 53.4 1.0 N D:LYS74 4.7 58.3 1.0 N D:LEU76 4.7 66.7 1.0 CA D:LEU76 4.8 72.4 1.0 CA D:VAL75 4.9 62.8 1.0 OE2 D:GLU70 4.9 73.5 1.0 CB D:GLU80 5.0 63.4 1.0

M.A.Salameh, A.S.Soares, D.Navaneetham, D.Sinha, P.N.Walsh, E.S.Radisky. Determinants of Affinity and Proteolytic Stability in Interactions of Kunitz Family Protease Inhibitors with Mesotrypsin. J.Biol.Chem. V. 285 36884 2010.
ISSN: ISSN 0021-9258
PubMed: 20861008
DOI: 10.1074/JBC.M110.171348