Chlorine in PDB 1lpz: Crystal Structure of Fxa in Complex with 41.

All present enzymatic activity of Crystal Structure of Fxa in Complex with 41.:
3.4.21.6;

The structure of Crystal Structure of Fxa in Complex with 41., PDB code: 1lpz was solved by H.A.Schreuder, V.Brachvogel, A.Liesum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.300, 72.000, 78.300, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 27.9

The structure of Crystal Structure of Fxa in Complex with 41. also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Fxa in Complex with 41. (pdb code 1lpz). 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 Fxa in Complex with 41., PDB code: 1lpz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Fxa in Complex with 41.


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 Fxa in Complex with 41. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:46.9 occ:1.00 CL1 B:CMB301 0.0 46.9 1.0 C27 B:CMB301 1.8 45.3 1.0 C26 B:CMB301 2.7 42.9 1.0 C28 B:CMB301 2.8 44.9 1.0 O B:HOH432 3.5 31.2 1.0 O B:THR98 3.6 35.9 1.0 C B:THR98 3.7 36.5 1.0 O B:HOH480 3.8 66.0 1.0 CD2 B:TRP215 3.9 26.4 1.0 CE2 B:TRP215 3.9 26.4 1.0 CB B:TYR99 4.0 26.6 1.0 C14 B:CMB301 4.1 42.9 1.0 C29 B:CMB301 4.1 45.0 1.0 CG B:TYR99 4.1 24.3 1.0 CA B:THR98 4.1 36.6 1.0 CG B:TRP215 4.1 23.6 1.0 NE1 B:TRP215 4.2 21.9 1.0 CE3 B:TRP215 4.3 25.0 1.0 CD1 B:TRP215 4.3 23.2 1.0 N B:TYR99 4.3 30.8 1.0 CZ2 B:TRP215 4.4 27.8 1.0 CD2 B:TYR99 4.5 22.7 1.0 CD1 B:TYR99 4.5 21.5 1.0 O B:GLU97 4.5 39.3 1.0 C30 B:CMB301 4.6 45.4 1.0 CZ3 B:TRP215 4.7 22.4 1.0 CH2 B:TRP215 4.7 27.1 1.0 CA B:TYR99 4.8 28.5 1.0 CB B:TRP215 4.9 18.9 1.0 N B:THR98 4.9 37.9 1.0 CB B:PHE174 5.0 27.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Fxa in Complex with 41.


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 Fxa in Complex with 41. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:48.0 occ:1.00 CL2 B:CMB301 0.0 48.0 1.0 C29 B:CMB301 1.8 45.0 1.0 C30 B:CMB301 2.7 45.4 1.0 C28 B:CMB301 2.8 44.9 1.0 O B:GLY216 3.4 23.1 1.0 CG B:GLU217 3.6 32.3 1.0 CE2 B:PHE174 3.7 29.4 1.0 O B:HOH503 3.9 50.1 1.0 CZ B:PHE174 4.0 28.3 1.0 C14 B:CMB301 4.1 42.9 1.0 C27 B:CMB301 4.1 45.3 1.0 CD2 B:PHE174 4.1 29.6 1.0 CA B:GLU217 4.1 24.6 1.0 CE3 B:TRP215 4.2 25.0 1.0 C B:GLY216 4.2 21.2 1.0 CZ3 B:TRP215 4.3 22.4 1.0 O B:HOH483 4.4 42.0 1.0 CB B:GLU217 4.5 27.1 1.0 N B:GLU217 4.5 22.9 1.0 C26 B:CMB301 4.6 42.9 1.0 CE1 B:PHE174 4.7 30.9 1.0 CD B:GLU217 4.7 37.3 1.0 CG B:PHE174 4.8 30.7 1.0

H.Matter, E.Defossa, U.Heinelt, P.M.Blohm, D.Schneider, A.Mueller, S.Herok, H.A.Schreuder, A.Liesum, V.Brachvogel, P.Loenze, A.Walser, F.Al-Obeidi, P.Wildgoose. Design and Quantitative Structure-Activity Relationship of 3-Amidinobenzyl-1H-Indole-2-Carboxamides As Potent, Nonchiral, and Selective Inhibitors of Blood Coagulation Factor Xa J.Biol.Chem. V. 45 2749 2002.
ISSN: ISSN 0021-9258
PubMed: 12061878
DOI: 10.1021/JM0111346