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Calcium in PDB 2vh0: Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs

Enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs

All present enzymatic activity of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs:
3.4.21.6;

Protein crystallography data

The structure of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs, PDB code: 2vh0 was solved by R.J.Young, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, C.Chan, M.Charbaut, M.A.Convery, H.Diallo, E.Hortense, W.R.Irving, H.A.Kelly, N.P.King, S.Kleanthous, A.M.Mason, A.J.Pateman, A.Patikis, I.L.Pinto, D.R.Pollard, S.Senger, G.P.Shah, J.R.Toomey, 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 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.542, 72.156, 78.657, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 21.6

Other elements in 2vh0:

The structure of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs also contains other interesting chemical elements:

Fluorine (F) 1 atom
Magnesium (Mg) 1 atom
Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs (pdb code 2vh0). 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 Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs, PDB code: 2vh0:

Calcium binding site 1 out of 1 in 2vh0

Go back to Calcium Binding Sites List in 2vh0
Calcium binding site 1 out of 1 in the Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure and Property Based Design of Factor Xa Inhibitors:Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1245

b:32.0
occ:1.00
 O A:HOH2033 2.2 53.2 1.0
O A:GLN75 2.3 42.1 1.0
O A:ASN72 2.3 30.2 1.0
OD1 A:ASP70 2.3 31.8 1.0
OE2 A:GLU80 2.3 34.6 1.0
O A:HOH2034 2.4 34.1 1.0
C A:GLN75 3.3 47.0 1.0
CD A:GLU80 3.4 39.9 1.0
C A:ASN72 3.4 28.3 1.0
CG A:ASP70 3.5 33.4 1.0
CG A:GLU80 3.8 35.6 1.0
CA A:GLU76 4.0 51.4 1.0
OD2 A:ASP70 4.0 35.9 1.0
N A:ASN72 4.0 26.4 1.0
N A:GLU76 4.1 48.9 1.0
N A:GLU77 4.2 54.1 1.0
CA A:ASN72 4.2 27.8 1.0
N A:GLN75 4.3 45.5 1.0
CA A:GLN75 4.3 46.5 1.0
N A:THR73 4.4 29.9 1.0
CB A:ASN72 4.4 26.6 1.0
CA A:THR73 4.5 33.4 1.0
OE1 A:GLU80 4.5 42.2 1.0
N A:ARG71 4.7 22.8 1.0
CB A:ASP70 4.7 24.7 1.0
C A:GLU76 4.7 52.8 1.0
CA A:ASP70 4.7 24.4 1.0
C A:THR73 4.7 35.1 1.0
CB A:GLN75 4.9 48.0 1.0
N A:GLU74 5.0 37.7 1.0

Reference:

R.J.Young, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, C.Chan, M.Charbaut, M.A.Convery, H.Diallo, E.Hortense, W.R.Irving, H.A.Kelly, N.P.King, S.Kleanthous, A.M.Mason, A.J.Pateman, A.N.Patikis, I.L.Pinto, D.R.Pollard, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, H.E.Weston, P.Zhou. Structure and Property Based Design of Factor Xa Inhibitors: Biaryl Pyrrolidin-2-Ones Incorporating Basic Heterocyclic Motifs. Bioorg. Med. Chem. Lett. V. 18 28 2008.
ISSN: ESSN 1464-3405
PubMed: 18053714
DOI: 10.1016/J.BMCL.2007.11.019
Page generated: Fri Jul 12 18:01:54 2024

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