Chlorine in PDB 2j94: Crystal Structure of A Human Factor Xa Inhibitor Complex

All present enzymatic activity of Crystal Structure of A Human Factor Xa Inhibitor Complex:
3.4.21.6;

The structure of Crystal Structure of A Human Factor Xa Inhibitor Complex, PDB code: 2j94 was solved by C.Chan, A.D.Borthwick, D.Brown, M.Campbell, L.Chaudry, C.W.Chung, M.A.Convery, J.N.Hamblin, L.Johnstone, H.A.Kelly, S.Kleanthous, C.L.Burns-Kurtis, A.Patikis, C.Patel, A.J.Pateman, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, H.E.Weston, C.Whitworth, R.J.Young, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.1
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.739, 72.563, 78.924, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 23.3

The structure of Crystal Structure of A Human Factor Xa Inhibitor Complex also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of A Human Factor Xa Inhibitor Complex (pdb code 2j94). 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 A Human Factor Xa Inhibitor Complex, PDB code: 2j94:

Chlorine binding site 1 out of 1 in the Crystal Structure of A Human 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 Crystal Structure of A Human Factor Xa Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1245 b:32.5 occ:1.00 CL A:G151245 0.0 32.5 1.0 C10 A:G151245 1.7 34.2 1.0 C9 A:G151245 2.8 33.3 1.0 S6 A:G151245 3.0 31.9 1.0 CZ A:TYR228 3.5 26.3 1.0 N A:ILE227 3.5 28.2 1.0 CA A:GLY226 3.5 30.6 1.0 CG1 A:VAL213 3.5 22.9 1.0 CE1 A:TYR228 3.6 27.4 1.0 O A:ILE227 3.7 24.9 1.0 OH A:TYR228 3.7 30.2 1.0 CB A:ALA190 3.7 30.0 1.0 O A:TRP215 3.7 29.2 1.0 C A:GLY226 3.8 28.8 1.0 CE2 A:TYR228 4.0 28.3 1.0 C5 A:G151245 4.0 33.5 1.0 C2 A:G151245 4.1 36.5 1.0 C A:ILE227 4.2 26.9 1.0 CD1 A:TYR228 4.2 25.8 1.0 O A:HOH2122 4.3 28.5 1.0 N A:SER214 4.5 29.2 1.0 CA A:ILE227 4.5 27.2 1.0 CD2 A:TYR228 4.5 20.4 1.0 C A:TRP215 4.5 31.1 1.0 CB A:VAL213 4.6 26.2 1.0 CA A:VAL213 4.6 26.7 1.0 CG A:TYR228 4.6 26.3 1.0 N A:TRP215 4.6 29.6 1.0 OD1 A:ASP189 4.7 44.1 1.0 O A:GLY226 4.8 29.5 1.0 CA A:ALA190 4.9 33.9 1.0 CG2 A:VAL213 4.9 25.8 1.0 N A:GLY226 4.9 32.8 1.0 C A:VAL213 5.0 28.5 1.0

C.Chan, A.D.Borthwick, D.Brown, C.L.Burns-Kurtis, M.Campbell, L.Chaudry, C.W.Chung, M.A.Convery, J.N.Hamblin, L.Johnstone, H.A.Kelly, S.Kleanthous, A.Patikis, C.Patel, A.J.Pateman, S.Senger, G.P.Shah, J.R.Toomey, N.S.Watson, H.E.Weston, C.Whitworth, R.J.Young, P.Zhou. Factor Xa Inhibitors: S1 Binding Interactions of A Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4- Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides. J.Med.Chem. V. 50 1546 2007.
ISSN: ISSN 0022-2623
PubMed: 17338508
DOI: 10.1021/JM060870C