Calcium in PDB 1tfx: Complex of the Second Kunitz Domain of Tissue Factor Pathway Inhibitor with Porcine Trypsin

All present enzymatic activity of Complex of the Second Kunitz Domain of Tissue Factor Pathway Inhibitor with Porcine Trypsin:
3.4.21.4;

The structure of Complex of the Second Kunitz Domain of Tissue Factor Pathway Inhibitor with Porcine Trypsin, PDB code: 1tfx was solved by M.T.Stubbs, R.Huber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.900, 96.200, 137.700, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / n/a

The binding sites of Calcium atom in the Complex of the Second Kunitz Domain of Tissue Factor Pathway Inhibitor with Porcine Trypsin (pdb code 1tfx). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Complex of the Second Kunitz Domain of Tissue Factor Pathway Inhibitor with Porcine Trypsin, PDB code: 1tfx:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Complex of the Second Kunitz Domain of Tissue Factor Pathway Inhibitor with Porcine Trypsin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Complex of the Second Kunitz Domain of Tissue Factor Pathway Inhibitor with Porcine Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1007 b:18.0 occ:1.00 O A:VAL75 2.1 25.3 1.0 O A:ASN72 2.2 31.0 1.0 OE1 A:GLU77 2.4 9.0 1.0 OE2 A:GLU80 2.5 8.6 1.0 OE1 A:GLU70 3.0 27.5 1.0 CD A:GLU77 3.2 26.2 1.0 C A:ASN72 3.2 10.5 1.0 O A:HOH2053 3.3 12.8 1.0 C A:VAL75 3.3 11.8 1.0 CG A:GLU77 3.4 41.3 1.0 CD A:GLU80 3.6 6.0 1.0 N A:ASN72 3.8 38.0 1.0 CA A:ASN72 3.9 7.6 1.0 CD A:GLU70 4.0 9.8 1.0 N A:GLU77 4.0 18.9 1.0 N A:VAL75 4.0 17.2 1.0 CB A:ASN72 4.1 6.0 1.0 N A:ILE73 4.1 22.4 1.0 CA A:VAL75 4.1 22.0 1.0 CB A:GLU77 4.2 23.4 1.0 CG A:GLU80 4.2 31.3 1.0 OE2 A:GLU70 4.3 26.1 1.0 OE2 A:GLU77 4.3 23.6 1.0 N A:LEU76 4.3 6.0 1.0 CA A:ILE73 4.3 24.8 1.0 CA A:LEU76 4.5 30.4 1.0 N A:HIS71 4.5 7.6 1.0 C A:ILE73 4.6 9.8 1.0 OE1 A:GLU80 4.6 6.0 1.0 CB A:VAL75 4.6 6.0 1.0 C A:LEU76 4.7 12.4 1.0 O A:HOH3005 4.7 12.9 1.0 N A:ASP74 4.7 32.5 1.0 CA A:GLU77 4.7 6.4 1.0 C A:HIS71 4.9 12.8 1.0 CG A:ASN72 4.9 13.0 1.0

Calcium binding site 2 out of 2 in the Complex of the Second Kunitz Domain of Tissue Factor Pathway Inhibitor with Porcine Trypsin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Complex of the Second Kunitz Domain of Tissue Factor Pathway Inhibitor with Porcine Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca4007 b:18.0 occ:1.00 OE1 B:GLU70 2.1 53.0 1.0 OE2 B:GLU80 2.1 24.8 1.0 O B:VAL75 2.1 29.8 1.0 O B:ASN72 2.2 37.9 1.0 OE1 B:GLU77 2.9 28.4 1.0 O B:HOH5053 3.0 20.8 1.0 CD B:GLU80 3.2 6.0 1.0 CD B:GLU70 3.3 23.5 1.0 C B:VAL75 3.4 14.5 1.0 C B:ASN72 3.4 6.2 1.0 CD B:GLU77 3.7 60.0 1.0 CG B:GLU80 3.8 14.7 1.0 CG B:GLU77 3.9 45.1 1.0 OE2 B:GLU70 4.0 22.7 1.0 N B:GLU77 4.0 17.7 1.0 N B:ASN72 4.1 6.0 1.0 N B:VAL75 4.2 14.7 1.0 CA B:ASN72 4.2 33.8 1.0 N B:LEU76 4.2 12.7 1.0 CA B:LEU76 4.3 18.4 1.0 OE1 B:GLU80 4.3 6.0 1.0 CA B:VAL75 4.4 6.0 1.0 N B:ILE73 4.4 6.0 1.0 CB B:ASN72 4.4 6.0 1.0 CB B:GLU77 4.4 44.0 1.0 CG B:GLU70 4.5 7.5 1.0 CA B:ILE73 4.5 6.0 1.0 O B:HOH6005 4.5 30.3 1.0 C B:LEU76 4.6 27.6 1.0 N B:HIS71 4.7 6.0 1.0 OE2 B:GLU77 4.7 28.7 1.0 C B:ILE73 4.8 7.6 1.0 CB B:GLU70 4.9 6.0 1.0 CA B:GLU77 4.9 34.4 1.0 CA B:GLU70 4.9 32.1 1.0 N B:ASP74 4.9 8.2 1.0

M.J.Burgering, L.P.Orbons, A.Van Der Doelen, J.Mulders, H.J.Theunissen, P.D.Grootenhuis, W.Bode, R.Huber, M.T.Stubbs. The Second Kunitz Domain of Human Tissue Factor Pathway Inhibitor: Cloning, Structure Determination and Interaction with Factor Xa. J.Mol.Biol. V. 269 395 1997.
ISSN: ISSN 0022-2836
PubMed: 9199408
DOI: 10.1006/JMBI.1997.1029