Chlorine in PDB 2bq6: Crystal Structure of Factor Xa in Complex with 21

All present enzymatic activity of Crystal Structure of Factor Xa in Complex with 21:
3.4.21.6;

The structure of Crystal Structure of Factor Xa in Complex with 21, PDB code: 2bq6 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)	60.00 / 3.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.400, 70.650, 76.270, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of Factor Xa in Complex with 21 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Factor Xa in Complex with 21 (pdb code 2bq6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Factor Xa in Complex with 21, PDB code: 2bq6:

Chlorine binding site 1 out of 1 in the Crystal Structure of Factor Xa in Complex with 21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Factor Xa in Complex with 21 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1246 b:47.0 occ:1.00 CL50 B:IIB1246 0.0 47.0 1.0 C47 B:IIB1246 1.7 46.9 1.0 C48 B:IIB1246 2.8 46.9 1.0 S46 B:IIB1246 2.9 46.5 1.0 CZ B:TYR228 3.4 31.9 1.0 CA B:GLY226 3.4 39.2 1.0 OH B:TYR228 3.5 32.5 1.0 CE1 B:TYR228 3.6 31.6 1.0 N B:ILE227 3.7 35.2 1.0 C B:GLY226 3.8 36.8 1.0 CE2 B:TYR228 3.8 32.1 1.0 CB B:ALA190 3.9 45.1 1.0 O B:ILE227 3.9 32.6 1.0 CG1 B:VAL213 4.0 26.9 1.0 C49 B:IIB1246 4.0 48.1 1.0 O B:TRP215 4.0 34.1 1.0 C45 B:IIB1246 4.1 49.3 1.0 OD1 B:ASP189 4.1 46.1 1.0 CD1 B:TYR228 4.2 31.9 1.0 C B:ILE227 4.4 33.3 1.0 CD2 B:TYR228 4.4 32.1 1.0 CG B:TYR228 4.6 32.3 1.0 O B:GLY226 4.6 35.6 1.0 O B:HOH2037 4.6 1.0 1.0 CA B:ILE227 4.6 33.6 1.0 C B:TRP215 4.6 34.4 1.0 N B:SER214 4.8 29.4 1.0 N B:TRP215 4.8 32.3 1.0 CA B:ALA190 4.8 45.2 1.0 N B:GLY226 4.8 42.7 1.0 N B:ALA190 4.8 45.8 1.0 CA B:VAL213 4.9 27.5 1.0 C B:ALA190 4.9 44.9 1.0 CB B:VAL213 4.9 27.3 1.0 O B:ALA190 5.0 44.9 1.0

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