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Calcium in PDB 2bqw: Crystal Structure of Factor Xa in Complex with Compound 45

Enzymatic activity of Crystal Structure of Factor Xa in Complex with Compound 45

All present enzymatic activity of Crystal Structure of Factor Xa in Complex with Compound 45:
3.4.21.6;

Protein crystallography data

The structure of Crystal Structure of Factor Xa in Complex with Compound 45, PDB code: 2bqw was solved by M.Nazare, D.W.Will, H.Matter, H.Schreuder, K.Ritter, M.Urmann, M.Essrich, A.Bauer, M.Wagner, J.Czech, V.Laux, V.Wehner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 200.00 / 2.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.380, 71.900, 78.630, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 2bqw:

The structure of Crystal Structure of Factor Xa in Complex with Compound 45 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Factor Xa in Complex with Compound 45 (pdb code 2bqw). 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 Factor Xa in Complex with Compound 45, PDB code: 2bqw:

Calcium binding site 1 out of 1 in 2bqw

Go back to Calcium Binding Sites List in 2bqw
Calcium binding site 1 out of 1 in the Crystal Structure of Factor Xa in Complex with Compound 45


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 Factor Xa in Complex with Compound 45 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca1245

b:34.9
occ:1.00
O B:ASN72 2.7 43.4 1.0
OD1 B:ASP70 2.7 36.6 1.0
O B:HOH2017 2.9 20.3 1.0
O B:GLN75 2.9 62.6 1.0
OE2 B:GLU80 3.0 48.6 1.0
O B:HOH2018 3.0 45.6 1.0
CD B:GLU80 3.1 47.2 1.0
O B:HOH2023 3.2 40.3 1.0
CA B:GLU76 3.3 64.2 1.0
CG B:GLU80 3.4 45.1 1.0
C B:GLN75 3.4 62.1 1.0
CG B:ASP70 3.4 36.0 1.0
N B:GLU77 3.5 64.3 1.0
N B:GLU76 3.6 63.1 1.0
OD2 B:ASP70 3.7 36.4 1.0
OE1 B:GLU80 3.8 47.5 1.0
C B:ASN72 3.8 43.4 1.0
C B:GLU76 3.9 64.3 1.0
CG B:GLU76 4.0 66.8 1.0
O B:HOH2020 4.3 18.4 1.0
N B:GLN75 4.3 58.5 1.0
CB B:GLU76 4.4 65.0 1.0
N B:ASN72 4.5 39.3 1.0
CA B:GLN75 4.5 61.1 1.0
CB B:GLU77 4.5 66.2 1.0
CA B:ASN72 4.6 41.8 1.0
CB B:ASP70 4.6 35.2 1.0
CB B:ASN72 4.6 42.2 1.0
CA B:GLU77 4.6 64.2 1.0
N B:THR73 4.7 45.4 1.0
CA B:THR73 4.8 47.6 1.0
CB B:GLU80 4.9 43.6 1.0
C B:THR73 4.9 49.7 1.0
CA B:ASP70 4.9 34.4 1.0

Reference:

M.Nazare, D.W.Will, H.Matter, H.Schreuder, K.Ritter, M.Urmann, M.Essrich, A.Bauer, M.Wagner, J.Czech, M.Lorenz, V.Laux, V.Wehner. Probing the Subpockets of Factor Xa Reveals Two Binding Modes For Inhibitors Based on A 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography. J.Med.Chem. V. 48 4511 2005.
ISSN: ISSN 0022-2623
PubMed: 15999990
DOI: 10.1021/JM0490540
Page generated: Sat Dec 12 03:32:47 2020

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