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Calcium in PDB 2w3i: Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 2

Enzymatic activity of Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 2

All present enzymatic activity of Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 2:
3.4.21.6;

Protein crystallography data

The structure of Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 2, PDB code: 2w3i was solved by E.Zhang, I.Mochalkin, A.Casimiro-Garcia, C.A.Van Huis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.298, 72.688, 77.685, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 26.1

Other elements in 2w3i:

The structure of Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 2 also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 2 (pdb code 2w3i). 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 Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 2, PDB code: 2w3i:

Calcium binding site 1 out of 1 in 2w3i

Go back to Calcium Binding Sites List in 2w3i
Calcium binding site 1 out of 1 in the Crystal Structure of Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 2


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 Fxa in Complex with 4,4-Disubstituted Pyrrolidine-1,2-Dicarboxamide Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1245

b:46.0
occ:1.00
 OE1 A:GLU80 2.2 40.0 1.0
O A:HOH2023 2.3 46.0 1.0
O A:GLN75 2.3 47.6 1.0
O A:ASN72 2.3 39.2 1.0
OD1 A:ASP70 2.4 34.7 1.0
O A:HOH2024 2.8 40.4 1.0
CD A:GLU80 3.3 39.8 1.0
C A:ASN72 3.4 39.2 1.0
C A:GLN75 3.5 47.6 1.0
CG A:ASP70 3.5 35.3 1.0
CG A:GLU80 3.8 39.5 1.0
OD2 A:ASP70 4.0 35.8 1.0
CA A:GLU76 4.1 48.2 1.0
N A:ASN72 4.1 37.7 1.0
N A:GLU77 4.1 47.7 1.0
CA A:ASN72 4.2 38.4 1.0
N A:GLU76 4.3 48.0 1.0
N A:THR73 4.3 40.4 1.0
CA A:THR73 4.4 41.7 1.0
OE2 A:GLU80 4.4 40.6 1.0
N A:GLN75 4.6 46.8 1.0
CB A:ASN72 4.6 38.5 1.0
CA A:GLN75 4.6 47.5 1.0
C A:GLU76 4.6 47.9 1.0
C A:THR73 4.7 42.8 1.0
CG A:GLU77 4.7 48.8 1.0
CB A:ASP70 4.8 34.5 1.0
N A:ARG71 4.8 35.3 1.0
CG A:GLN75 4.8 48.1 1.0
OE1 A:GLU76 4.8 52.0 1.0
CA A:ASP70 4.9 34.3 1.0
CB A:GLU77 4.9 47.7 1.0

Reference:

C.A.Van Huis, A.Casimiro-Garcia, C.F.Bigge, W.L.Cody, D.A.Dudley, K.J.Filipski, R.J.Heemstra, J.T.Kohrt, R.J.J.Leadley, L.S.Narasimhan, T.Mcclanahan, I.Mochalkin, M.Pamment, J.T.Peterson, V.Sahasrabudhe, R.P.Schaum, J.J.Edmunds. Exploration of 4,4-Disubstituted Pyrrolidine-1,2- Dicarboxamides As Potent, Orally Active Factor Xa Inhibitors with Extended Duration of Action. Bioorg.Med.Chem. V. 17 2501 2009.
ISSN: ISSN 0968-0896
PubMed: 19231206
DOI: 10.1016/J.BMC.2009.01.063
Page generated: Fri Jul 12 18:27:29 2024

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