Calcium in PDB 3liw: Factor Xa in Complex with (R)-2-(1-Adamantylcarbamoylamino)- 3-(3-Carbamidoyl-Phenyl)-N-Phenethyl-Propionic Acid Amide

All present enzymatic activity of Factor Xa in Complex with (R)-2-(1-Adamantylcarbamoylamino)- 3-(3-Carbamidoyl-Phenyl)-N-Phenethyl-Propionic Acid Amide:
3.4.21.6;

The structure of Factor Xa in Complex with (R)-2-(1-Adamantylcarbamoylamino)- 3-(3-Carbamidoyl-Phenyl)-N-Phenethyl-Propionic Acid Amide, PDB code: 3liw was solved by M.M.Mueller, S.Sperl, J.Sturzebecher, W.Bode, L.Moroder, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.61 / 2.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.480, 72.510, 78.330, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 26.6

The binding sites of Calcium atom in the Factor Xa in Complex with (R)-2-(1-Adamantylcarbamoylamino)- 3-(3-Carbamidoyl-Phenyl)-N-Phenethyl-Propionic Acid Amide (pdb code 3liw). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Factor Xa in Complex with (R)-2-(1-Adamantylcarbamoylamino)- 3-(3-Carbamidoyl-Phenyl)-N-Phenethyl-Propionic Acid Amide, PDB code: 3liw:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Factor Xa in Complex with (R)-2-(1-Adamantylcarbamoylamino)- 3-(3-Carbamidoyl-Phenyl)-N-Phenethyl-Propionic Acid Amide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Factor Xa in Complex with (R)-2-(1-Adamantylcarbamoylamino)- 3-(3-Carbamidoyl-Phenyl)-N-Phenethyl-Propionic Acid Amide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1001 b:43.0 occ:1.00 O A:HOH1112 2.3 39.2 1.0 OD1 A:ASP70 2.3 41.2 1.0 O A:ASN72 2.3 39.5 1.0 O A:GLN75 2.5 59.1 1.0 OE1 A:GLU80 2.6 45.3 1.0 O A:HOH1079 2.6 41.0 1.0 O A:HOH1093 3.0 41.6 1.0 C A:GLN75 3.5 58.2 1.0 C A:ASN72 3.5 40.0 1.0 CG A:ASP70 3.5 38.3 1.0 CD A:GLU80 3.8 44.1 1.0 CA A:GLU76 3.8 58.6 1.0 N A:GLU77 4.0 54.5 1.0 OD2 A:ASP70 4.0 40.5 1.0 N A:GLU76 4.0 58.3 1.0 N A:ASN72 4.1 38.2 1.0 CA A:ASN72 4.3 39.3 1.0 C A:GLU76 4.3 57.0 1.0 N A:THR73 4.4 42.2 1.0 CA A:THR73 4.5 44.7 1.0 N A:GLN75 4.5 55.6 1.0 CB A:ASN72 4.5 39.7 1.0 CG A:GLU80 4.6 44.6 1.0 CA A:GLN75 4.6 57.6 1.0 OE2 A:GLU80 4.6 40.5 1.0 NE2 A:GLN75 4.6 63.3 1.0 CB A:ASP70 4.7 36.6 1.0 CB A:GLU77 4.7 53.5 1.0 N A:ARG71 4.8 36.0 1.0 CG A:GLU77 4.8 53.7 1.0 CA A:ASP70 4.9 34.2 1.0 C A:THR73 4.9 46.7 1.0 CA A:GLU77 5.0 52.2 1.0

Calcium binding site 2 out of 2 in the Factor Xa in Complex with (R)-2-(1-Adamantylcarbamoylamino)- 3-(3-Carbamidoyl-Phenyl)-N-Phenethyl-Propionic Acid Amide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Factor Xa in Complex with (R)-2-(1-Adamantylcarbamoylamino)- 3-(3-Carbamidoyl-Phenyl)-N-Phenethyl-Propionic Acid Amide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1073 b:84.5 occ:1.00 O A:ARG222 2.2 45.2 1.0 O A:HOH1161 2.3 35.6 1.0 O A:TYR185 2.4 41.8 1.0 O A:ASP185A 2.4 46.5 1.0 O A:LYS224 2.6 44.0 1.0 C A:ASP185A 3.0 46.0 1.0 C A:ARG222 3.3 46.5 1.0 O A:HOH1167 3.3 37.8 1.0 C A:TYR185 3.4 41.4 1.0 CA A:ASP185A 3.6 46.1 1.0 C A:LYS224 3.7 43.4 1.0 N A:LYS224 3.8 43.4 1.0 N A:THR185B 3.9 45.8 1.0 N A:ASP185A 3.9 43.8 1.0 CA A:LYS223 4.1 48.1 1.0 N A:LYS223 4.1 47.2 1.0 C A:ALA221 4.1 43.7 1.0 N A:ARG222 4.1 44.0 1.0 N A:GLY223A 4.1 44.6 1.0 O A:ALA221 4.2 43.3 1.0 O A:HOH1140 4.2 48.1 1.0 CA A:THR185B 4.2 44.6 1.0 CA A:LYS224 4.2 43.3 1.0 O A:LYS186 4.3 46.0 1.0 CA A:ARG222 4.3 45.7 1.0 C A:LYS223 4.3 46.6 1.0 C A:THR185B 4.5 45.1 1.0 O A:THR185B 4.5 46.1 1.0 CA A:TYR185 4.6 39.3 1.0 CA A:ALA221 4.6 43.4 1.0 CB A:LYS224 4.8 42.7 1.0 N A:TYR225 4.8 41.6 1.0 C A:GLY223A 4.8 44.0 1.0 N A:TYR185 4.8 38.9 1.0 CB A:TYR185 4.9 38.6 1.0 CA A:GLY223A 5.0 44.4 1.0

M.M.Mueller, S.Sperl, J.Sturzebecher, W.Bode, L.Moroder. (R)-3-Amidinophenylalanine-Derived Inhibitors of Factor Xa with A Novel Active-Site Binding Mode Biol.Chem. V. 383 1185 2003.
ISSN: ISSN 1431-6730
PubMed: 12437104
DOI: 10.1515/BC.2002.130