Chlorine in PDB 2uwp: Factor Xa Inhibitor Complex

All present enzymatic activity of Factor Xa Inhibitor Complex:
3.4.21.6;

The structure of Factor Xa Inhibitor Complex, PDB code: 2uwp was solved by R.J.Young, D.Brown, C.L.Burns-Kurtis, C.Chan, M.A.Convery, J.A.Hubbard, H.A.Kelly, A.J.Pateman, A.Patikis, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, P.Zhou, J.H.Thorpe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.448, 71.963, 78.671, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.2

The structure of Factor Xa Inhibitor Complex also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the Factor Xa Inhibitor Complex (pdb code 2uwp). 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 Inhibitor Complex, PDB code: 2uwp:

Chlorine binding site 1 out of 1 in the Factor Xa Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xa Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1245 b:32.1 occ:1.00 CL1 A:8941245 0.0 32.1 1.0 C1 A:8941245 1.7 33.1 1.0 C2 A:8941245 2.7 31.0 1.0 S6 A:8941245 3.0 33.2 1.0 O A:ILE227 3.4 22.9 1.0 N A:ILE227 3.5 24.7 1.0 O A:TRP215 3.5 27.2 1.0 CA A:GLY226 3.6 26.5 1.0 CZ A:TYR228 3.6 23.8 1.0 CG1 A:VAL213 3.6 24.2 1.0 CE1 A:TYR228 3.8 26.1 1.0 C A:GLY226 3.8 26.5 1.0 OH A:TYR228 3.9 26.1 1.0 C3 A:8941245 4.0 32.1 1.0 CE2 A:TYR228 4.0 24.6 1.0 C A:ILE227 4.0 23.3 1.0 CB A:ALA190 4.1 25.7 1.0 N A:SER214 4.1 23.0 1.0 C4 A:8941245 4.1 34.2 1.0 N A:TRP215 4.2 25.0 1.0 CD1 A:TYR228 4.2 24.2 1.0 C A:TRP215 4.3 28.1 1.0 CA A:ILE227 4.4 25.5 1.0 CD2 A:TYR228 4.4 22.5 1.0 CA A:VAL213 4.5 21.9 1.0 CG A:TYR228 4.5 23.2 1.0 CB A:VAL213 4.6 23.7 1.0 O A:HOH2178 4.7 29.2 1.0 C A:VAL213 4.7 22.7 1.0 CA A:TRP215 4.7 28.4 1.0 O A:GLY226 4.7 26.7 1.0 OD1 A:ASP189 4.8 35.0 1.0 N A:TYR228 4.9 21.8 1.0 C A:SER214 4.9 27.2 1.0

R.J.Young, D.Brown, C.L.Burns-Kurtis, C.Chan, M.A.Convery, J.A.Hubbard, H.A.Kelly, A.J.Pateman, A.Patikis, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, P.Zhou. Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa. Bioorg.Med.Chem.Lett. V. 17 2927 2007.
ISSN: ISSN 0960-894X
PubMed: 17420122
DOI: 10.1016/J.BMCL.2007.03.080