Calcium in PDB 5k0h: Human Factor Xa in Complex with Synthetic Inhibitor Benzylsulfonyl- Dser(Benzyl)-Gly-4-Amidinobenzylamide

All present enzymatic activity of Human Factor Xa in Complex with Synthetic Inhibitor Benzylsulfonyl- Dser(Benzyl)-Gly-4-Amidinobenzylamide:
3.4.21.6;

The structure of Human Factor Xa in Complex with Synthetic Inhibitor Benzylsulfonyl- Dser(Benzyl)-Gly-4-Amidinobenzylamide, PDB code: 5k0h was solved by T.Steinmetzer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.25 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.280, 72.400, 77.130, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Calcium atom in the Human Factor Xa in Complex with Synthetic Inhibitor Benzylsulfonyl- Dser(Benzyl)-Gly-4-Amidinobenzylamide (pdb code 5k0h). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Human Factor Xa in Complex with Synthetic Inhibitor Benzylsulfonyl- Dser(Benzyl)-Gly-4-Amidinobenzylamide, PDB code: 5k0h:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Human Factor Xa in Complex with Synthetic Inhibitor Benzylsulfonyl- Dser(Benzyl)-Gly-4-Amidinobenzylamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human Factor Xa in Complex with Synthetic Inhibitor Benzylsulfonyl- Dser(Benzyl)-Gly-4-Amidinobenzylamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:57.4 occ:1.00 OE2 A:GLU80 2.2 61.7 1.0 O A:HOH410 2.2 43.8 1.0 O A:ASN72 2.2 56.0 1.0 O A:GLN75 2.4 77.3 1.0 OD1 A:ASP70 2.5 50.3 1.0 CD A:GLU80 3.2 58.9 1.0 C A:ASN72 3.4 57.9 1.0 CG A:ASP70 3.5 48.1 1.0 C A:GLN75 3.6 77.0 1.0 CG A:GLU80 3.7 57.4 1.0 OD2 A:ASP70 3.9 48.8 1.0 N A:ASN72 4.1 54.1 1.0 N A:GLU77 4.1 72.8 1.0 O A:HOH491 4.1 50.4 1.0 CA A:ASN72 4.2 56.3 1.0 CA A:GLU76 4.2 76.6 1.0 OE1 A:GLU80 4.2 58.5 1.0 N A:GLU76 4.3 76.9 1.0 CB A:ASN72 4.3 57.8 1.0 N A:THR73 4.4 58.5 1.0 N A:GLN75 4.5 75.0 1.0 CA A:THR73 4.6 62.1 1.0 CA A:GLN75 4.6 76.7 1.0 C A:GLU76 4.7 75.0 1.0 N A:ARG71 4.7 46.0 1.0 CB A:ASP70 4.7 46.6 1.0 CG A:GLN75 4.8 80.8 1.0 CB A:GLU77 4.8 72.5 1.0 CA A:ASP70 4.9 45.1 1.0

Calcium binding site 2 out of 2 in the Human Factor Xa in Complex with Synthetic Inhibitor Benzylsulfonyl- Dser(Benzyl)-Gly-4-Amidinobenzylamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Human Factor Xa in Complex with Synthetic Inhibitor Benzylsulfonyl- Dser(Benzyl)-Gly-4-Amidinobenzylamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:74.9 occ:1.00 O A:TYR185 2.1 43.9 1.0 O A:LYS224 2.5 47.2 1.0 O A:ARG222 2.7 54.0 1.0 O A:ASP185A 2.8 52.9 1.0 O A:HOH460 3.2 40.2 1.0 C A:ASP185A 3.2 52.0 1.0 C A:TYR185 3.2 46.7 1.0 CA A:ASP185A 3.7 51.5 1.0 C A:LYS224 3.7 49.6 1.0 C A:ARG222 3.7 54.2 1.0 N A:ASP185A 3.8 49.2 1.0 N A:THR185B 3.9 53.4 1.0 N A:LYS224 4.0 52.7 1.0 O A:HOH430 4.1 49.8 1.0 C A:ALA221 4.2 51.3 1.0 O A:ALA221 4.2 51.8 1.0 O A:LYS186 4.3 56.8 1.0 CA A:THR185B 4.3 54.5 1.0 CA A:LYS223 4.3 56.1 1.0 CA A:TYR185 4.4 46.1 1.0 N A:ARG222 4.4 52.0 1.0 N A:GLY223A 4.4 53.7 1.0 N A:LYS223 4.4 54.9 1.0 CA A:LYS224 4.5 51.3 1.0 CA A:ALA221 4.5 51.3 1.0 N A:TYR185 4.6 44.6 1.0 C A:THR185B 4.6 55.0 1.0 C A:LYS223 4.7 54.6 1.0 CA A:ARG222 4.7 52.3 1.0 CB A:TYR185 4.7 44.5 1.0 N A:TYR225 4.8 47.7 1.0 CA A:TYR225 4.9 44.9 1.0 O A:THR185B 5.0 55.6 1.0

A.Schweinitz, A.Sturzebecher, U.Sturzebecher, O.Schuster, J.Sturzebecher, T.Steinmetzer. New Substrate Analogue Inhibitors of Factor Xa Containing 4-Amidinobenzylamide As P1 Residue: Part 1. Medicinal Chemistry V. 2 349 2006.
ISSN: ISSN 1573-4064
PubMed: 16848746
DOI: 10.2174/157340606777724040