Chlorine in PDB 3tk5: Factor Xa in Complex with D102-4380

All present enzymatic activity of Factor Xa in Complex with D102-4380:
3.4.21.6;

The structure of Factor Xa in Complex with D102-4380, PDB code: 3tk5 was solved by M.Suzuki, A.Mochizuki, T.Nagata, H.Takano, H.Kanno, M.Kishida, T.Ohta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.278, 71.928, 78.775, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.3

The structure of Factor Xa in Complex with D102-4380 also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Factor Xa in Complex with D102-4380 (pdb code 3tk5). 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 D102-4380, PDB code: 3tk5:

Chlorine binding site 1 out of 1 in the Factor Xa in Complex with D102-4380


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 D102-4380 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl700 b:36.2 occ:1.00 CL7 A:D1Q700 0.0 36.2 1.0 C3 A:D1Q700 1.8 36.3 1.0 C2 A:D1Q700 2.7 36.1 1.0 C4 A:D1Q700 2.7 36.3 1.0 CZ A:TYR228 3.4 27.2 1.0 CE2 A:TYR228 3.5 27.2 1.0 N A:ILE227 3.6 29.1 1.0 CA A:GLY226 3.6 30.8 1.0 OH A:TYR228 3.6 27.0 1.0 O A:ILE227 3.7 26.9 1.0 CG1 A:VAL213 3.7 28.5 1.0 C A:GLY226 3.8 30.1 1.0 CE1 A:TYR228 3.8 26.7 1.0 CB A:ALA190 3.8 32.4 1.0 O A:TRP215 3.9 31.2 1.0 C1 A:D1Q700 4.0 36.7 1.0 CD2 A:TYR228 4.0 26.9 1.0 C5 A:D1Q700 4.0 36.7 1.0 C A:ILE227 4.1 27.8 1.0 O A:HOH11 4.3 28.2 1.0 CD1 A:TYR228 4.3 26.3 1.0 N A:SER214 4.3 29.8 1.0 CG A:TYR228 4.4 26.8 1.0 CA A:VAL213 4.4 28.5 1.0 CA A:ILE227 4.5 28.3 1.0 CB A:VAL213 4.5 28.1 1.0 C6 A:D1Q700 4.5 37.4 1.0 N A:TRP215 4.6 31.1 1.0 C A:TRP215 4.7 31.2 1.0 O A:GLY226 4.7 30.7 1.0 OD1 A:ASP189 4.8 34.2 1.0 CG2 A:VAL213 4.8 27.4 1.0 C A:VAL213 4.8 29.5 1.0 N A:TYR228 5.0 27.5 1.0 N A:GLY226 5.0 32.0 1.0

A.Mochizuki, T.Nagata, H.Takano, H.Kanno, M.Kishida, M.Suzuki, T.Ohta. Zwitter Ionic Potent Durable Orally Active Factor Xa Inhibitor. To Be Published.