Chlorine in PDB 2bqw: 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;

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

The structure of Crystal Structure of Factor Xa in Complex with Compound 45 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 Compound 45 (pdb code 2bqw). 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 Compound 45, PDB code: 2bqw:

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1246 b:30.2 occ:1.00 CL50 B:IIE1246 0.0 30.2 1.0 C47 B:IIE1246 1.7 26.8 1.0 C48 B:IIE1246 2.7 25.9 1.0 C40 B:IIE1246 2.7 26.0 1.0 CZ B:TYR228 3.3 20.4 1.0 CE2 B:TYR228 3.5 22.1 1.0 CE1 B:TYR228 3.6 19.9 1.0 OH B:TYR228 3.6 21.0 1.0 N B:ILE227 3.6 17.5 1.0 O B:ILE227 3.7 19.6 1.0 CG1 B:VAL213 3.7 23.6 1.0 CA B:GLY226 3.8 20.2 1.0 CB B:ALA190 3.8 33.5 1.0 C B:GLY226 3.9 18.9 1.0 CD2 B:TYR228 4.0 20.8 1.0 O B:TRP215 4.0 28.1 1.0 CD1 B:TYR228 4.0 21.1 1.0 C49 B:IIE1246 4.1 25.1 1.0 C B:ILE227 4.1 18.4 1.0 C43 B:IIE1246 4.1 26.2 1.0 CG B:TYR228 4.2 20.9 1.0 N B:SER214 4.4 25.8 1.0 CA B:VAL213 4.4 25.9 1.0 CA B:ILE227 4.4 17.7 1.0 CB B:VAL213 4.5 24.6 1.0 OD1 B:ASP189 4.6 30.9 1.0 C45 B:IIE1246 4.6 26.4 1.0 CG2 B:VAL213 4.6 23.7 1.0 O B:HOH2072 4.7 23.8 1.0 O B:GLY226 4.7 17.7 1.0 N B:TRP215 4.7 27.6 1.0 N B:TYR228 4.8 18.6 1.0 C B:VAL213 4.8 26.0 1.0 C B:TRP215 4.9 28.2 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