Calcium in PDB 3lc3: Benzothiophene Inhibitors of Factor Ixa

All present enzymatic activity of Benzothiophene Inhibitors of Factor Ixa:
3.4.21.22;

The structure of Benzothiophene Inhibitors of Factor Ixa, PDB code: 3lc3 was solved by S.Wang, R.Beck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.42 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	66.922, 96.035, 44.391, 90.00, 89.93, 90.00
R / Rfree (%)	19.7 / 26

The binding sites of Calcium atom in the Benzothiophene Inhibitors of Factor Ixa (pdb code 3lc3). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Benzothiophene Inhibitors of Factor Ixa, PDB code: 3lc3:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Benzothiophene Inhibitors of Factor Ixa


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Benzothiophene Inhibitors of Factor Ixa within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca246 b:23.0 occ:1.00 O A:GLU75 2.3 24.5 1.0 O A:ASN72 2.3 23.7 1.0 OE1 A:GLU70 2.3 21.3 1.0 O A:HOH6 2.3 23.6 1.0 OE2 A:GLU80 2.4 21.0 1.0 OE1 A:GLU77 2.4 27.3 1.0 OE2 A:GLU77 2.7 26.4 1.0 CD A:GLU77 2.9 27.0 1.0 CD A:GLU70 3.3 23.3 1.0 C A:GLU75 3.4 24.9 1.0 C A:ASN72 3.4 25.4 1.0 CD A:GLU80 3.5 22.3 1.0 OE2 A:GLU70 3.7 25.0 1.0 CG A:GLU80 3.9 23.7 1.0 N A:ASN72 4.0 23.9 1.0 N A:THR76 4.2 24.5 1.0 CA A:THR76 4.2 23.8 1.0 N A:GLU77 4.2 24.6 1.0 CA A:ASN72 4.2 24.4 1.0 N A:GLU75 4.3 26.2 1.0 CG A:GLU77 4.3 25.2 1.0 N A:ILE73 4.3 26.1 1.0 CA A:GLU75 4.3 25.5 1.0 CA A:ILE73 4.4 28.1 1.0 N A:HIS71 4.5 24.8 1.0 C A:THR76 4.5 24.6 1.0 OE1 A:GLU80 4.6 20.8 1.0 C A:ILE73 4.7 28.0 1.0 CG A:GLU70 4.7 21.5 1.0 CB A:ASN72 4.7 24.4 1.0 CB A:GLU77 4.7 24.9 1.0 O A:HOH386 4.7 57.0 1.0 CB A:GLU75 4.9 25.2 1.0 C A:HIS71 5.0 24.2 1.0 O A:ILE73 5.0 27.6 1.0

Calcium binding site 2 out of 2 in the Benzothiophene Inhibitors of Factor Ixa


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Benzothiophene Inhibitors of Factor Ixa within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca246 b:24.8 occ:1.00 O C:ASN72 2.3 23.7 1.0 O C:GLU75 2.3 22.9 1.0 OE1 C:GLU70 2.3 24.4 1.0 OE2 C:GLU80 2.3 24.7 1.0 O C:HOH400 2.4 23.3 1.0 OE1 C:GLU77 2.4 26.7 1.0 OE2 C:GLU77 2.6 26.2 1.0 CD C:GLU77 2.8 28.7 1.0 CD C:GLU70 3.3 24.0 1.0 C C:ASN72 3.4 25.6 1.0 C C:GLU75 3.4 24.8 1.0 CD C:GLU80 3.4 24.1 1.0 OE2 C:GLU70 3.7 26.7 1.0 CG C:GLU80 3.9 24.9 1.0 N C:ASN72 3.9 24.2 1.0 N C:GLU77 4.2 27.0 1.0 CA C:THR76 4.2 26.6 1.0 CA C:ASN72 4.2 24.8 1.0 CG C:GLU77 4.2 26.9 1.0 N C:THR76 4.2 25.6 1.0 N C:ILE73 4.3 26.5 1.0 N C:GLU75 4.3 25.5 1.0 CA C:GLU75 4.4 24.9 1.0 CA C:ILE73 4.5 28.0 1.0 N C:HIS71 4.5 26.0 1.0 OE1 C:GLU80 4.5 23.9 1.0 C C:THR76 4.6 27.0 1.0 CB C:GLU77 4.6 27.2 1.0 CB C:ASN72 4.6 24.9 1.0 CG C:GLU70 4.6 23.5 1.0 C C:ILE73 4.7 28.1 1.0 O C:HOH415 4.7 48.7 1.0 CB C:GLU75 4.9 24.6 1.0 C C:HIS71 5.0 24.9 1.0 O C:ILE73 5.0 28.6 1.0

S.Wang, R.Beck, T.Blench, A.Burd, S.Buxton, M.Malic, T.Ayele, S.Shaikh, S.Chahwala, C.Chander, R.Holland, S.Merette, L.Zhao, M.Blackney, A.Watts. Studies of Benzothiophene Template As Potent Factor Ixa (Fixa) Inhibitors in Thrombosis. J.Med.Chem. V. 53 1465 2010.
ISSN: ISSN 0022-2623
PubMed: 20121198
DOI: 10.1021/JM901475E