Chlorine in PDB 2w26: Factor Xa in Complex with BAY59-7939

The structure of Factor Xa in Complex with BAY59-7939, PDB code: 2w26 was solved by S.Roehrig, A.Straub, J.Pohlmann, T.Lampe, J.Pernerstorfer, K.Schlemmer, P.Reinemer, E.Perzborn, M.Schaefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.042, 72.028, 78.446, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 25.9

The structure of Factor Xa in Complex with BAY59-7939 also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Factor Xa in Complex with BAY59-7939 (pdb code 2w26). 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 Factor Xa in Complex with BAY59-7939, PDB code: 2w26:

Chlorine binding site 1 out of 1 in the Factor Xa in Complex with BAY59-7939


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xa in Complex with BAY59-7939 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:31.7 occ:1.00 CL A:RIV1001 0.0 31.7 1.0 C24 A:RIV1001 1.8 37.1 1.0 C26 A:RIV1001 2.8 35.3 1.0 S23 A:RIV1001 3.0 33.9 1.0 N A:ILE227 3.5 29.9 1.0 CA A:GLY226 3.5 31.3 1.0 O A:TRP215 3.6 32.5 1.0 CZ A:TYR228 3.6 30.0 1.0 O A:ILE227 3.7 28.7 1.0 CE1 A:TYR228 3.7 28.7 1.0 CB A:ALA190 3.7 36.6 1.0 CG1 A:VAL213 3.8 25.4 1.0 OH A:TYR228 3.8 28.7 1.0 C A:GLY226 3.9 29.7 1.0 C27 A:RIV1001 4.0 37.1 1.0 CE2 A:TYR228 4.1 28.9 1.0 C25 A:RIV1001 4.2 39.0 1.0 CD1 A:TYR228 4.2 28.5 1.0 C A:ILE227 4.3 28.8 1.0 C A:TRP215 4.3 32.6 1.0 N A:TRP215 4.4 31.2 1.0 N A:SER214 4.5 28.2 1.0 O A:HOH2077 4.5 42.1 1.0 CA A:ILE227 4.6 29.3 1.0 CD2 A:TYR228 4.6 26.9 1.0 CG A:TYR228 4.7 29.4 1.0 CA A:VAL213 4.7 27.2 1.0 OD1 A:ASP189 4.7 40.2 1.0 CB A:VAL213 4.7 26.6 1.0 CA A:TRP215 4.8 31.8 1.0 CA A:ALA190 4.9 38.7 1.0 O A:GLY226 4.9 30.0 1.0 N A:GLY226 5.0 33.5 1.0

S.Roehrig, A.Straub, J.Pohlmann, T.Lampe, J.Pernerstorfer, K.Schlemmer, P.Reinemer, E.Perzborn. Discovery of the Novel Antithrombotic Agent 5-Chloro-N-({(5S)-2-Oxo-3- [4-(3-Oxomorpholin-4-Yl)Phenyl]-1,3-Oxazolidin-5-Yl}Methyl) Thiophene-2- Carboxamide (Bay 59-7939): An Oral, Direct Factor Xa Inhibitor. J.Med.Chem. V. 48 5900 2005.
ISSN: ISSN 0022-2623
PubMed: 16161994
DOI: 10.1021/JM050101D