Calcium in PDB 4u30: Human Mesotrypsin Complexed with Bikunin Kunitz Domain 2

All present enzymatic activity of Human Mesotrypsin Complexed with Bikunin Kunitz Domain 2:
3.4.21.4;

The structure of Human Mesotrypsin Complexed with Bikunin Kunitz Domain 2, PDB code: 4u30 was solved by R.Wang, 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)	44.75 / 2.50
Space group	P 3
Cell size a, b, c (Å), α, β, γ (°)	164.000, 164.000, 81.021, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 22.3

The binding sites of Calcium atom in the Human Mesotrypsin Complexed with Bikunin Kunitz Domain 2 (pdb code 4u30). 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 Bikunin Kunitz Domain 2, PDB code: 4u30:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Human Mesotrypsin Complexed with Bikunin Kunitz Domain 2


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 Bikunin Kunitz Domain 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:48.1 occ:1.00 O A:VAL75 2.4 19.6 1.0 O A:ASN72 2.4 14.9 1.0 OE2 A:GLU70 2.4 24.2 1.0 OE2 A:GLU80 2.6 27.5 1.0 OE1 A:GLU77 2.8 28.1 1.0 O A:HOH423 2.8 28.0 1.0 CD A:GLU70 3.2 24.5 1.0 OE1 A:GLU70 3.3 22.2 1.0 C A:ASN72 3.4 16.3 1.0 C A:VAL75 3.5 19.5 1.0 CD A:GLU80 3.6 28.9 1.0 CD A:GLU77 3.7 42.5 1.0 CG A:GLU80 3.9 28.7 1.0 N A:ASN72 4.0 16.3 1.0 N A:GLU77 4.1 24.9 1.0 CG A:GLU77 4.2 37.5 1.0 CA A:ASN72 4.2 17.9 1.0 CA A:ILE73 4.2 17.0 1.0 N A:ILE73 4.2 16.0 1.0 N A:VAL75 4.2 20.8 1.0 O A:HOH440 4.4 22.8 1.0 N A:LEU76 4.4 20.9 1.0 CA A:VAL75 4.4 18.8 1.0 N A:HIS71 4.4 18.7 1.0 CA A:LEU76 4.5 22.6 1.0 C A:ILE73 4.5 18.1 1.0 CB A:GLU77 4.5 31.9 1.0 CB A:ASN72 4.5 18.7 1.0 CG A:GLU70 4.7 23.7 1.0 C A:LEU76 4.7 24.1 1.0 OE1 A:GLU80 4.8 29.6 1.0 OE2 A:GLU77 4.8 41.4 1.0 CA A:GLU70 4.8 20.1 1.0 O A:ILE73 4.8 17.7 1.0 N A:LYS74 4.9 18.9 1.0 CA A:GLU77 4.9 29.4 1.0 C A:HIS71 5.0 16.6 1.0 CB A:VAL75 5.0 18.5 1.0

Calcium binding site 2 out of 4 in the Human Mesotrypsin Complexed with Bikunin Kunitz Domain 2


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 Bikunin Kunitz Domain 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:53.0 occ:1.00 O B:ASN72 2.4 14.6 1.0 OE2 B:GLU70 2.4 23.1 1.0 O B:VAL75 2.5 21.9 1.0 OE2 B:GLU80 2.8 21.7 1.0 OE1 B:GLU77 2.8 26.4 1.0 O B:HOH408 2.9 23.0 1.0 CD B:GLU70 3.3 24.2 1.0 C B:ASN72 3.4 16.0 1.0 OE1 B:GLU70 3.5 23.9 1.0 C B:VAL75 3.6 20.5 1.0 CD B:GLU80 3.8 25.4 1.0 CD B:GLU77 3.8 41.6 1.0 CG B:GLU80 3.9 25.8 1.0 N B:ASN72 4.0 16.4 1.0 N B:GLU77 4.1 26.9 1.0 O B:HOH433 4.1 25.0 1.0 CA B:ASN72 4.2 17.3 1.0 CG B:GLU77 4.2 38.4 1.0 N B:ILE73 4.2 16.1 1.0 N B:VAL75 4.3 21.4 1.0 CA B:ILE73 4.3 16.7 1.0 CB B:GLU77 4.4 34.1 1.0 N B:HIS71 4.4 18.4 1.0 N B:LEU76 4.4 20.6 1.0 CB B:ASN72 4.5 17.9 1.0 CA B:LEU76 4.5 22.1 1.0 CA B:VAL75 4.5 20.0 1.0 C B:ILE73 4.6 17.3 1.0 CG B:GLU70 4.7 23.4 1.0 C B:LEU76 4.7 24.2 1.0 CA B:GLU70 4.8 20.0 1.0 OE2 B:GLU77 4.9 38.0 1.0 CA B:GLU77 4.9 30.9 1.0 C B:HIS71 5.0 16.4 1.0 OE1 B:GLU80 5.0 27.3 1.0 O B:ILE73 5.0 15.8 1.0 N B:LYS74 5.0 17.5 1.0

Calcium binding site 3 out of 4 in the Human Mesotrypsin Complexed with Bikunin Kunitz Domain 2


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 Bikunin Kunitz Domain 2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca301 b:54.0 occ:1.00 O C:ASN72 2.4 15.6 1.0 OE2 C:GLU70 2.4 26.4 1.0 O C:VAL75 2.4 19.8 1.0 OE2 C:GLU80 2.7 24.3 1.0 O C:HOH414 2.8 24.9 1.0 OE1 C:GLU77 2.8 29.2 1.0 CD C:GLU70 3.2 26.2 1.0 C C:ASN72 3.3 16.8 1.0 OE1 C:GLU70 3.4 24.4 1.0 C C:VAL75 3.6 19.5 1.0 CD C:GLU80 3.7 27.5 1.0 CD C:GLU77 3.8 45.5 1.0 CG C:GLU80 3.9 28.5 1.0 N C:ASN72 4.0 16.9 1.0 CA C:ASN72 4.1 17.9 1.0 N C:GLU77 4.2 26.9 1.0 N C:ILE73 4.2 16.8 1.0 CG C:GLU77 4.2 40.3 1.0 CA C:ILE73 4.2 17.6 1.0 N C:VAL75 4.3 21.0 1.0 O C:HOH428 4.4 27.6 1.0 N C:HIS71 4.4 18.6 1.0 N C:LEU76 4.4 21.1 1.0 CA C:VAL75 4.5 19.4 1.0 CA C:LEU76 4.5 22.8 1.0 CB C:ASN72 4.5 17.6 1.0 CB C:GLU77 4.5 35.0 1.0 C C:ILE73 4.5 18.3 1.0 CG C:GLU70 4.6 25.0 1.0 C C:LEU76 4.8 24.4 1.0 OE1 C:GLU80 4.8 27.3 1.0 CA C:GLU70 4.8 20.7 1.0 O C:ILE73 4.8 17.1 1.0 OE2 C:GLU77 4.9 38.8 1.0 N C:LYS74 4.9 17.6 1.0 C C:HIS71 5.0 16.7 1.0 CA C:GLU77 5.0 31.8 1.0

Calcium binding site 4 out of 4 in the Human Mesotrypsin Complexed with Bikunin Kunitz Domain 2


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 Bikunin Kunitz Domain 2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca301 b:54.1 occ:1.00 O D:VAL75 2.4 22.2 1.0 O D:ASN72 2.4 14.5 1.0 OE2 D:GLU70 2.4 23.1 1.0 OE1 D:GLU77 2.8 25.9 1.0 OE2 D:GLU80 2.8 21.6 1.0 O D:HOH441 2.8 28.4 1.0 CD D:GLU70 3.3 24.0 1.0 C D:ASN72 3.4 16.3 1.0 OE1 D:GLU70 3.5 24.2 1.0 C D:VAL75 3.5 20.9 1.0 CD D:GLU77 3.7 40.1 1.0 CD D:GLU80 3.8 26.4 1.0 CG D:GLU80 3.9 27.3 1.0 N D:ASN72 4.0 16.1 1.0 N D:GLU77 4.1 24.8 1.0 CG D:GLU77 4.2 35.2 1.0 CA D:ASN72 4.2 17.2 1.0 N D:ILE73 4.2 16.4 1.0 N D:VAL75 4.3 22.4 1.0 CA D:ILE73 4.3 17.9 1.0 O D:HOH443 4.3 27.4 1.0 N D:HIS71 4.4 17.2 1.0 CA D:VAL75 4.4 20.8 1.0 N D:LEU76 4.4 19.8 1.0 CB D:GLU77 4.4 31.4 1.0 CA D:LEU76 4.5 20.8 1.0 CB D:ASN72 4.5 17.0 1.0 C D:ILE73 4.6 18.9 1.0 CG D:GLU70 4.7 22.9 1.0 C D:LEU76 4.7 22.5 1.0 OE2 D:GLU77 4.8 42.6 1.0 CA D:GLU70 4.8 19.2 1.0 CA D:GLU77 4.9 28.9 1.0 O D:ILE73 4.9 17.7 1.0 OE1 D:GLU80 5.0 26.3 1.0 C D:HIS71 5.0 16.3 1.0 N D:LYS74 5.0 18.9 1.0

D.Pendlebury, R.Wang, R.D.Henin, A.Hockla, A.S.Soares, B.J.Madden, M.D.Kazanov, E.S.Radisky. Sequence and Conformational Specificity in Substrate Recognition: Several Human Kunitz Protease Inhibitor Domains Are Specific Substrates of Mesotrypsin. J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
PubMed: 25301953
DOI: 10.1074/JBC.M114.609560