Chlorine in PDB 2bmg: Crystal Structure of Factor Xa in Complex with 50

All present enzymatic activity of Crystal Structure of Factor Xa in Complex with 50:
3.4.21.6;

The structure of Crystal Structure of Factor Xa in Complex with 50, PDB code: 2bmg was solved by H.Schreuder, H.Matter, D.W.Will, M.Nazare, V.Laux, V.Wehner, P.Loenze, A.Liesum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.000, 72.300, 78.100, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of Factor Xa in Complex with 50 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Factor Xa in Complex with 50 (pdb code 2bmg). 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 Xa in Complex with 50, PDB code: 2bmg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Factor Xa in Complex with 50


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 Xa in Complex with 50 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1246 b:20.1 occ:1.00 CL21 B:I1H1246 0.0 20.1 1.0 C20 B:I1H1246 1.7 18.2 1.0 C19 B:I1H1246 2.7 19.5 1.0 C13 B:I1H1246 2.7 16.4 1.0 C10 B:I1H1246 3.1 30.5 1.0 O B:HOH2142 3.1 14.7 1.0 OG B:SER195 3.3 34.6 1.0 O B:SER214 3.6 15.8 1.0 C9 B:I1H1246 3.6 29.4 1.0 CA B:TRP215 3.6 23.3 1.0 O B:HOH2131 3.7 8.0 1.0 C18 B:I1H1246 4.0 22.5 1.0 C B:SER214 4.1 13.2 1.0 C16 B:I1H1246 4.1 10.0 1.0 N B:TRP215 4.1 21.3 1.0 C B:TRP215 4.1 24.4 1.0 N B:GLY216 4.3 13.4 1.0 O B:HOH2143 4.4 4.4 1.0 CG1 B:VAL213 4.4 1.0 1.0 O8 B:I1H1246 4.5 44.3 1.0 CB B:SER195 4.6 24.0 1.0 C17 B:I1H1246 4.6 18.8 1.0 CB B:TRP215 4.7 21.7 1.0 O B:CYS191 4.8 21.0 1.0 CA B:SER195 4.8 16.0 1.0 O B:TRP215 4.8 30.9 1.0 N B:SER195 4.9 17.1 1.0 CA B:GLN192 4.9 22.1 1.0 C B:CYS191 5.0 18.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Factor Xa in Complex with 50


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 Xa in Complex with 50 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1246 b:28.6 occ:1.00 CL22 B:I1H1246 0.0 28.6 1.0 C18 B:I1H1246 1.7 22.5 1.0 C19 B:I1H1246 2.7 19.5 1.0 C17 B:I1H1246 2.8 18.8 1.0 CA B:GLY226 3.3 19.9 1.0 N B:ILE227 3.3 5.4 1.0 CZ B:TYR228 3.5 10.9 1.0 CE1 B:TYR228 3.5 10.0 1.0 C B:GLY226 3.5 20.3 1.0 O B:TRP215 3.7 30.9 1.0 O B:ILE227 3.7 1.3 1.0 OH B:TYR228 3.8 13.7 1.0 CE2 B:TYR228 4.0 12.6 1.0 CD1 B:TYR228 4.0 9.1 1.0 CG1 B:VAL213 4.0 1.0 1.0 C B:ILE227 4.0 6.5 1.0 C20 B:I1H1246 4.1 18.2 1.0 C16 B:I1H1246 4.1 10.0 1.0 CB B:ALA190 4.2 1.0 1.0 CA B:ILE227 4.3 6.1 1.0 CD2 B:TYR228 4.4 14.0 1.0 CG B:TYR228 4.4 10.2 1.0 O B:GLY226 4.4 24.0 1.0 O B:HOH2119 4.5 13.8 1.0 C B:TRP215 4.5 24.4 1.0 OD1 B:ASP189 4.6 13.0 1.0 N B:SER214 4.6 4.5 1.0 C13 B:I1H1246 4.6 16.4 1.0 CA B:VAL213 4.7 8.3 1.0 N B:TYR228 4.7 11.4 1.0 N B:GLY226 4.7 27.2 1.0 N B:TRP215 4.7 21.3 1.0 CB B:VAL213 4.8 8.5 1.0 CG2 B:VAL213 5.0 1.0 1.0

H.Matter, D.W.Will, M.Nazare, H.Schreuder, V.Laux, V.Wehner, A.Liesum. Structural Requirements For Factor Xa Inhibition By 3-Oxybenzamides with Neutral P1 Substituents: Combining X-Ray Crystallography, 3D-Qsar and Tailored Scoring Functions J.Med.Chem. V. 48 3290 2005.
ISSN: ISSN 0022-2623
PubMed: 15857135
DOI: 10.1021/JM049187L