Calcium in PDB 3lc5: Selective Benzothiophine Inhibitors of Factor Ixa

All present enzymatic activity of Selective Benzothiophine Inhibitors of Factor Ixa:
3.4.21.22;

The structure of Selective Benzothiophine Inhibitors of Factor Ixa, PDB code: 3lc5 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)	94.07 / 2.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.120, 65.738, 93.985, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 27.7

The binding sites of Calcium atom in the Selective Benzothiophine Inhibitors of Factor Ixa (pdb code 3lc5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Selective Benzothiophine Inhibitors of Factor Ixa, PDB code: 3lc5:

Calcium binding site 1 out of 1 in the Selective Benzothiophine 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 Selective Benzothiophine Inhibitors of Factor Ixa within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca500 b:27.9 occ:1.00 OE1 A:GLU77 2.1 5.5 1.0 O A:HOH246 2.3 21.1 1.0 OE1 A:GLU70 2.3 16.8 1.0 OE2 A:GLU80 2.4 13.0 1.0 O A:GLU75 2.4 22.7 1.0 O A:ASN72 2.6 26.0 1.0 CD A:GLU77 3.1 12.6 1.0 C A:GLU75 3.4 21.6 1.0 CD A:GLU80 3.4 9.0 1.0 CD A:GLU70 3.5 19.0 1.0 C A:ASN72 3.7 24.7 1.0 OE2 A:GLU77 3.7 16.3 1.0 N A:GLU77 3.7 20.9 1.0 CG A:GLU80 4.0 10.1 1.0 CA A:THR76 4.0 23.1 1.0 N A:THR76 4.1 22.4 1.0 N A:ASN72 4.1 21.7 1.0 OE2 A:GLU70 4.1 21.7 1.0 CG A:GLU77 4.2 16.1 1.0 N A:GLU75 4.3 21.8 1.0 CA A:ASN72 4.3 23.1 1.0 CB A:GLU77 4.3 18.6 1.0 C A:THR76 4.3 22.6 1.0 CA A:GLU75 4.4 20.9 1.0 OE1 A:GLU80 4.4 5.6 1.0 CB A:ASN72 4.5 22.9 1.0 N A:HIS71 4.6 16.9 1.0 CA A:GLU77 4.6 19.1 1.0 CG A:GLU70 4.7 19.2 1.0 N A:ILE73 4.7 25.8 1.0 CB A:GLU75 4.8 21.1 1.0 CA A:ILE73 5.0 26.3 1.0 CA A:GLU70 5.0 16.4 1.0

S.Wang, R.Beck, A.Burd, T.Blench, F.Marlin, T.Ayele, S.Buxton, C.Dagostin, M.Malic, R.Joshi, J.Barry, M.Sajad, C.Cheung, S.Shaikh, S.Chahwala, C.Chander, C.Baumgartner, H.P.Holthoff, E.Murray, M.Blackney, A.Giddings. Structure Based Drug Design: Development of Potent and Selective Factor Ixa (Fixa) Inhibitors. J.Med.Chem. V. 53 1473 2010.
ISSN: ISSN 0022-2623
PubMed: 20121197
DOI: 10.1021/JM901476X