Calcium in PDB 2j4i: Crystal Structure of A Human Factor Xa Inhibitor Complex

All present enzymatic activity of Crystal Structure of A Human Factor Xa Inhibitor Complex:
3.4.21.6;

The structure of Crystal Structure of A Human Factor Xa Inhibitor Complex, PDB code: 2j4i was solved by R.J.Young, M.Campbell, A.D.Borthwick, D.Brown, C.Chan, M.A.Convery, M.C.Crowe, S.Dayal, H.Diallo, H.A.Kelly, N.Paul King, S.Kleanthous, C.L.Kurtis, A.M.Mason, J.E.Mordaunt, C.Patel, A.J.Pateman, S.Senger, G.P.Shah, P.W.Smith, N.S.Watson, H.E.Weston, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.8
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.862, 72.862, 78.142, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.4

The structure of Crystal Structure of A Human Factor Xa Inhibitor Complex also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Crystal Structure of A Human Factor Xa Inhibitor Complex (pdb code 2j4i). 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 Crystal Structure of A Human Factor Xa Inhibitor Complex, PDB code: 2j4i:

Calcium binding site 1 out of 1 in the Crystal Structure of A Human Factor Xa Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of A Human Factor Xa Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1246 b:53.2 occ:1.00 OD1 A:ASP70 2.3 51.5 1.0 O A:GLN75 2.3 58.3 1.0 O A:ASN72 2.3 43.3 1.0 OE1 A:GLU80 2.6 61.7 1.0 O A:HOH2033 3.0 39.0 1.0 CD A:GLU80 3.2 59.5 1.0 C A:GLN75 3.2 61.0 1.0 CG A:ASP70 3.4 45.5 1.0 C A:ASN72 3.5 39.2 1.0 CG A:GLU80 3.7 52.9 1.0 OE2 A:GLU80 3.9 63.0 1.0 OD2 A:ASP70 3.9 53.6 1.0 N A:GLN75 4.0 57.0 1.0 CA A:GLN75 4.0 60.2 1.0 N A:GLU76 4.1 63.6 1.0 CA A:GLU76 4.2 66.4 1.0 N A:ASN72 4.3 33.3 1.0 CA A:ASN72 4.3 35.6 1.0 N A:THR73 4.4 39.8 1.0 CA A:THR73 4.4 42.4 1.0 CB A:GLN75 4.5 61.4 1.0 CB A:ASP70 4.5 35.0 1.0 CB A:ASN72 4.5 35.3 1.0 C A:THR73 4.6 45.1 1.0 CA A:ASP70 4.6 33.6 1.0 C A:GLU76 4.7 66.9 1.0 O A:GLU76 4.7 67.4 1.0 N A:ARG71 4.7 29.8 1.0 N A:GLU74 4.9 47.7 1.0 O A:THR73 4.9 46.0 1.0

R.J.Young, M.Campbell, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, C.Chan, M.A.Convery, M.C.Crowe, S.Dayal, H.Diallo, H.A.Kelly, N.Paul King, S.Kleanthous, A.M.Mason, J.E.Mordaunt, C.Patel, A.J.Pateman, S.Senger, G.P.Shah, P.W.Smith, N.S.Watson, H.E.Weston, P.Zhou. Structure- and Property-Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Acyclic Alanyl Amides As P4 Motifs. Bioorg.Med.Chem.Lett. V. 16 5953 2006.
ISSN: ISSN 0960-894X
PubMed: 16982190
DOI: 10.1016/J.BMCL.2006.09.001