Chlorine in PDB 5paj: Crystal Structure of Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea

All present enzymatic activity of Crystal Structure of Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea:
3.4.21.21;

The structure of Crystal Structure of Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea, PDB code: 5paj was solved by M.Stihle, A.Mayweg, S.Roever, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.14 / 1.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	95.460, 95.460, 117.584, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22.4

The structure of Crystal Structure of Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea (pdb code 5paj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea, PDB code: 5paj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea


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 Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:59.6 occ:1.00 N A:ASP164 3.4 41.0 1.0 O A:HOH412 3.5 48.2 1.0 NH2 B:ARG331 3.7 43.2 0.5 NH1 B:ARG331 3.9 38.5 0.5 CA A:SER163 4.0 36.4 1.0 CB A:ASP164 4.1 44.0 1.0 NH2 B:ARG331 4.1 36.7 0.5 OD2 A:ASP164 4.2 51.0 1.0 C A:SER163 4.2 38.0 1.0 CA A:ASP164 4.3 43.8 1.0 O A:ASP164 4.3 45.8 1.0 O A:CYS162 4.4 32.6 1.0 CZ B:ARG331 4.5 37.2 0.5 CG A:ASP164 4.5 46.0 1.0 CB A:SER163 4.7 35.8 1.0 CZ B:ARG331 4.8 42.5 0.5 C A:ASP164 4.8 45.7 1.0 NH1 B:ARG331 4.9 43.3 0.5 OG A:SER163 4.9 38.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Factor Viia in Complex with 1-(1- Aminoisoquinolin-6-Yl)-3-Benzylurea within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:68.2 occ:1.00 N B:VAL459 3.4 30.2 1.0 NE B:ARG262 3.5 43.5 0.5 O B:HOH716 3.5 36.7 1.0 NH1 B:ARG262 3.7 43.4 0.5 CA B:GLY458 3.8 31.7 0.5 NE B:ARG262 3.8 45.0 0.5 CA B:GLY458 3.8 31.8 0.5 CG2 B:VAL459 3.9 28.6 1.0 NH2 B:ARG262 4.0 44.5 0.5 CZ B:ARG262 4.0 43.3 0.5 C B:GLY458 4.1 31.2 0.5 C B:GLY458 4.1 31.0 0.5 CB B:VAL459 4.3 29.7 1.0 CZ B:ARG262 4.3 44.9 0.5 CA B:VAL459 4.4 29.4 1.0 CD B:ARG262 4.5 42.8 0.5 CG B:ARG262 4.8 41.9 0.5 CD B:ARG262 4.8 43.8 0.5 CB B:TRP261 4.8 43.4 1.0 N B:GLY458 4.8 32.4 0.5 N B:GLY458 4.8 32.4 0.5 CG B:ARG262 5.0 41.5 0.5

A.Mayweg, S.Roever, M.G.Rudolph. Crystal Structure of A Factor Viia Complex To Be Published.