Chlorine in PDB 4y71: Factor Xa Complex with GTC000398

All present enzymatic activity of Factor Xa Complex with GTC000398:
3.4.21.6;

The structure of Factor Xa Complex with GTC000398, PDB code: 4y71 was solved by M.A.Convery, R.J.Young, S.Senger, J.N.Hamblin, C.Chan, J.R.Toomey, N.S.Watson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.92 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.759, 72.845, 78.649, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 24

The structure of Factor Xa Complex with GTC000398 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Factor Xa Complex with GTC000398 (pdb code 4y71). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Factor Xa Complex with GTC000398, PDB code: 4y71:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Factor Xa Complex with GTC000398


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xa Complex with GTC000398 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:25.8 occ:0.50 CL1 A:48W302 0.0 25.8 0.5 CL1 A:48W302 0.0 26.2 0.5 C16 A:48W302 1.7 27.3 0.5 C16 A:48W302 1.8 27.5 0.5 C15 A:48W302 2.7 27.9 0.5 C18 A:48W302 2.7 29.2 0.5 C15 A:48W302 2.7 28.1 0.5 C18 A:48W302 2.7 29.4 0.5 CZ A:TYR228 3.5 22.5 1.0 N A:ILE227 3.5 22.9 1.0 O A:ILE227 3.6 21.3 1.0 CE1 A:TYR228 3.6 23.1 1.0 CA A:GLY226 3.6 27.2 1.0 OH A:TYR228 3.7 23.0 1.0 CB A:ALA190 3.8 24.8 1.0 CG1 A:VAL213 3.8 19.8 1.0 C A:GLY226 3.8 24.8 1.0 O A:TRP215 3.8 24.5 1.0 CE2 A:TYR228 3.9 21.4 1.0 C19 A:48W302 4.0 27.6 0.5 C19 A:48W302 4.0 27.8 0.5 C14 A:48W302 4.0 30.2 0.5 C14 A:48W302 4.0 30.4 0.5 CD1 A:TYR228 4.1 22.7 1.0 C A:ILE227 4.1 20.4 1.0 N A:SER214 4.3 20.3 1.0 O A:HOH459 4.4 28.4 1.0 CD2 A:TYR228 4.4 20.2 1.0 OD1 A:ASP189 4.5 32.9 1.0 CA A:ILE227 4.5 21.9 1.0 N A:TRP215 4.5 22.4 1.0 C20 A:48W302 4.5 29.7 0.5 CG A:TYR228 4.5 20.5 1.0 C20 A:48W302 4.5 29.9 0.5 C A:TRP215 4.5 23.9 1.0 CA A:VAL213 4.6 18.4 1.0 CB A:VAL213 4.7 18.1 1.0 O A:GLY226 4.8 26.6 1.0 C A:VAL213 4.9 18.3 1.0 CA A:ALA190 4.9 24.2 1.0

Chlorine binding site 2 out of 2 in the Factor Xa Complex with GTC000398


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Factor Xa Complex with GTC000398 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:26.2 occ:0.50 CL1 A:48W302 0.0 26.2 0.5 CL1 A:48W302 0.0 25.8 0.5 C16 A:48W302 1.7 27.3 0.5 C16 A:48W302 1.7 27.5 0.5 C15 A:48W302 2.7 27.9 0.5 C15 A:48W302 2.7 28.1 0.5 C18 A:48W302 2.7 29.2 0.5 C18 A:48W302 2.7 29.4 0.5 CZ A:TYR228 3.5 22.5 1.0 O A:ILE227 3.6 21.3 1.0 N A:ILE227 3.6 22.9 1.0 CE1 A:TYR228 3.6 23.1 1.0 CA A:GLY226 3.6 27.2 1.0 OH A:TYR228 3.7 23.0 1.0 CB A:ALA190 3.8 24.8 1.0 CG1 A:VAL213 3.8 19.8 1.0 O A:TRP215 3.8 24.5 1.0 C A:GLY226 3.9 24.8 1.0 CE2 A:TYR228 4.0 21.4 1.0 C19 A:48W302 4.0 27.6 0.5 C19 A:48W302 4.0 27.8 0.5 C14 A:48W302 4.0 30.2 0.5 C14 A:48W302 4.0 30.4 0.5 CD1 A:TYR228 4.1 22.7 1.0 C A:ILE227 4.2 20.4 1.0 N A:SER214 4.4 20.3 1.0 O A:HOH459 4.4 28.4 1.0 OD1 A:ASP189 4.4 32.9 1.0 CD2 A:TYR228 4.5 20.2 1.0 C20 A:48W302 4.5 29.7 0.5 CA A:ILE227 4.5 21.9 1.0 N A:TRP215 4.5 22.4 1.0 C20 A:48W302 4.5 29.9 0.5 C A:TRP215 4.5 23.9 1.0 CG A:TYR228 4.5 20.5 1.0 CA A:VAL213 4.6 18.4 1.0 CB A:VAL213 4.7 18.1 1.0 O A:GLY226 4.8 26.6 1.0 CA A:ALA190 4.9 24.2 1.0 C A:VAL213 4.9 18.3 1.0

M.A.Convery, R.J.Young, S.Senger, J.N.Hamblin, C.Chan, J.R.Toomey, N.S.Watson. Factor Xa Complex with GTC000398 To Be Published.