Calcium in PDB 4b1t: Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Ta) in Complex with Eglin C

All present enzymatic activity of Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Ta) in Complex with Eglin C:
3.4.21.4;

The structure of Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Ta) in Complex with Eglin C, PDB code: 4b1t was solved by A.Menzel, P.Neumann, M.T.Stubbs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.78
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.330, 36.880, 103.970, 90.00, 103.27, 90.00
R / Rfree (%)	18.4 / 21.9

The binding sites of Calcium atom in the Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Ta) in Complex with Eglin C (pdb code 4b1t). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Ta) in Complex with Eglin C, PDB code: 4b1t:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Ta) in Complex with Eglin C


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Ta) in Complex with Eglin C within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1246 b:15.5 occ:1.00 O A:ASN72 2.3 15.5 1.0 OE1 A:GLU70 2.3 16.2 1.0 O A:VAL75 2.3 15.7 1.0 OE2 A:GLU80 2.4 18.5 1.0 O A:HOH2040 2.4 16.6 1.0 O A:HOH2039 2.4 15.1 1.0 CD A:GLU70 3.4 15.5 1.0 CD A:GLU80 3.4 18.4 1.0 C A:ASN72 3.4 16.6 1.0 C A:VAL75 3.5 16.5 1.0 CG A:GLU80 3.7 17.5 1.0 OE2 A:GLU70 3.8 15.7 1.0 CA A:VAL76 4.1 17.1 1.0 N A:GLU77 4.1 19.1 1.0 N A:VAL76 4.2 16.6 1.0 CA A:ILE73 4.2 14.3 1.0 N A:VAL75 4.3 16.1 1.0 N A:ASN72 4.3 16.5 1.0 N A:ILE73 4.3 15.3 1.0 CA A:ASN72 4.4 16.2 1.0 OE1 A:GLU77 4.4 20.3 1.0 O A:HOH2038 4.5 21.4 1.0 C A:ILE73 4.5 15.3 1.0 OE1 A:GLU80 4.5 17.9 1.0 CA A:VAL75 4.5 16.6 1.0 C A:VAL76 4.6 18.5 1.0 N A:ASP71 4.6 17.5 1.0 CG A:GLU77 4.6 21.7 1.0 CB A:ASN72 4.7 16.5 1.0 CG A:GLU70 4.7 15.4 1.0 CA A:GLU70 4.7 16.1 1.0 N A:ASN74 4.8 15.5 1.0 O A:HOH2044 4.8 22.2 1.0 CB A:GLU70 4.8 15.9 1.0 CB A:GLU77 4.8 21.3 1.0 O A:ILE73 4.9 14.5 1.0 CD A:GLU77 4.9 22.5 1.0 C A:ASP71 4.9 17.1 1.0

Calcium binding site 2 out of 2 in the Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Ta) in Complex with Eglin C


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of the Factor Xa-Like Trypsin Variant Triple-Ala (Ta) in Complex with Eglin C within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca1246 b:22.8 occ:1.00 O C:HOH2039 1.8 22.0 1.0 O C:HOH2040 2.2 24.4 1.0 OE1 C:GLU70 2.3 22.4 1.0 O C:ASN72 2.3 23.5 1.0 O C:VAL75 2.4 26.6 1.0 OE2 C:GLU80 2.4 24.8 1.0 CD C:GLU70 3.4 22.9 1.0 CD C:GLU80 3.5 27.0 1.0 C C:ASN72 3.5 23.1 1.0 C C:VAL75 3.5 26.5 1.0 CG C:GLU80 3.8 25.4 1.0 OE2 C:GLU70 3.8 22.6 1.0 N C:GLU77 4.1 27.4 1.0 CA C:VAL76 4.2 27.9 1.0 N C:ASN72 4.2 23.7 1.0 OE1 C:GLU77 4.2 29.2 1.0 CA C:ILE73 4.2 21.3 1.0 N C:VAL75 4.3 24.0 1.0 N C:VAL76 4.3 27.9 1.0 CG C:GLU77 4.3 29.0 1.0 N C:ILE73 4.3 20.7 1.0 CA C:ASN72 4.4 23.0 1.0 N C:ASP71 4.4 24.8 1.0 O C:HOH2038 4.5 20.1 1.0 C C:ILE73 4.5 21.8 1.0 CA C:VAL75 4.5 25.8 1.0 OE1 C:GLU80 4.6 28.2 1.0 C C:VAL76 4.6 28.4 1.0 CB C:ASN72 4.7 22.9 1.0 CG C:GLU70 4.7 23.2 1.0 CB C:GLU77 4.7 29.3 1.0 CA C:GLU70 4.7 23.6 1.0 CD C:GLU77 4.8 30.1 1.0 N C:ASN74 4.8 21.8 1.0 CB C:GLU70 4.8 23.6 1.0 C C:ASP71 4.9 24.6 1.0 O C:ILE73 4.9 21.4 1.0

A.Menzel, P.Neumann, C.Schwieger, M.T.Stubbs. Thermodynamic Signatures in Macromolecular Interactions Involving Conformational Flexibility. Biol.Chem. V. 395 905 2014.
ISSN: ISSN 1431-6730
PubMed: 25003391
DOI: 10.1515/HSZ-2014-0177