Chlorine in PDB 4y76: Factor Xa Complex with GTC000401

All present enzymatic activity of Factor Xa Complex with GTC000401:
3.4.21.6;

The structure of Factor Xa Complex with GTC000401, PDB code: 4y76 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)	19.50 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.648, 72.805, 80.021, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.6

The structure of Factor Xa Complex with GTC000401 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Factor Xa Complex with GTC000401 (pdb code 4y76). 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 Complex with GTC000401, PDB code: 4y76:

Chlorine binding site 1 out of 1 in the Factor Xa Complex with GTC000401


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 GTC000401 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:30.6 occ:1.00 CL A:4O1302 0.0 30.6 1.0 C13 A:4O1302 1.8 36.0 1.0 C12 A:4O1302 2.7 35.7 1.0 C14 A:4O1302 2.7 32.7 1.0 CZ A:TYR228 3.5 27.9 1.0 CA A:GLY226 3.5 31.1 1.0 CE1 A:TYR228 3.6 25.3 1.0 N A:ILE227 3.6 22.0 1.0 O A:ILE227 3.7 24.4 1.0 OH A:TYR228 3.8 25.1 1.0 O A:TRP215 3.8 25.6 1.0 C A:GLY226 3.8 27.6 1.0 CB A:ALA190 3.9 26.7 1.0 CE2 A:TYR228 4.0 24.3 1.0 C15 A:4O1302 4.0 34.1 1.0 C11 A:4O1302 4.0 37.0 1.0 CG1 A:VAL213 4.1 24.7 1.0 CD1 A:TYR228 4.2 25.4 1.0 C A:ILE227 4.2 24.7 1.0 O A:HOH468 4.4 27.4 1.0 CD2 A:TYR228 4.5 21.4 1.0 N A:SER214 4.5 25.8 1.0 C16 A:4O1302 4.5 36.2 1.0 CG A:TYR228 4.6 24.8 1.0 CA A:ILE227 4.6 24.6 1.0 C A:TRP215 4.6 30.9 1.0 N A:TRP215 4.6 25.4 1.0 OD1 A:ASP189 4.6 31.9 1.0 O A:GLY226 4.7 28.6 1.0 CA A:VAL213 4.8 25.5 1.0 CB A:VAL213 4.9 24.2 1.0 N A:GLY226 4.9 32.2 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