Chlorine in PDB 7nhw: Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone, PDB code: 7nhw was solved by M.Gardonyi, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.87 / 1.92
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.515, 57.515, 159.526, 90, 90, 120
R / Rfree (%)	19.1 / 23.7

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone (pdb code 7nhw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone, PDB code: 7nhw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone


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 A Shortened Ipgc Variant in Complex with Chlorzoxazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:46.7 occ:1.00 N A:LEU121 3.2 37.8 1.0 O A:HOH367 3.2 64.6 1.0 C A:ALA119 3.3 37.9 1.0 CA A:ALA119 3.4 33.0 1.0 CB A:LEU121 3.4 37.1 1.0 N A:LYS122 3.5 35.1 1.0 N A:PRO120 3.6 36.8 1.0 CA A:LEU121 3.7 34.2 1.0 CB A:ALA119 3.7 31.2 1.0 O A:ALA119 3.7 32.5 1.0 CD A:PRO120 3.9 38.4 1.0 CG A:LEU121 4.0 43.6 1.0 CG A:LYS122 4.0 37.7 1.0 C A:LEU121 4.1 33.9 1.0 C A:PRO120 4.2 36.3 1.0 CD1 A:LEU121 4.5 50.1 1.0 CA A:PRO120 4.5 34.3 1.0 CB A:LYS122 4.6 32.1 1.0 CG A:PRO120 4.6 33.5 1.0 CA A:LYS122 4.6 36.2 1.0 CE A:LYS122 4.6 50.9 1.0 CD A:LYS122 4.7 44.3 1.0 N A:ALA119 4.7 38.3 1.0 O A:LYS118 4.9 37.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone


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 A Shortened Ipgc Variant in Complex with Chlorzoxazone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:45.4 occ:0.85 CL1 A:CLW202 0.0 45.4 0.8 C6 A:CLW202 1.7 46.3 0.8 C5 A:CLW202 2.7 42.3 0.8 C1 A:CLW202 2.7 47.7 0.8 CA B:ALA94 3.5 26.8 1.0 CG2 B:VAL107 3.7 26.5 1.0 CB B:PHE97 3.8 22.4 1.0 OG1 B:THR110 3.8 25.8 1.0 C4 A:CLW202 4.0 49.2 0.8 CB B:ALA94 4.0 29.4 1.0 C2 A:CLW202 4.0 42.9 0.8 N B:ALA94 4.0 25.9 1.0 O B:TYR93 4.0 28.0 1.0 CA B:VAL107 4.1 26.3 1.0 CG B:PHE97 4.2 25.3 1.0 C B:TYR93 4.2 26.7 1.0 O B:PRO106 4.4 28.1 1.0 CD1 B:PHE97 4.4 28.3 1.0 N B:VAL107 4.4 28.9 1.0 CB B:VAL107 4.4 28.5 1.0 CB B:THR110 4.4 33.6 1.0 C3 A:CLW202 4.5 50.7 0.8 C B:PRO106 4.5 30.4 1.0 C B:ALA94 4.6 24.0 1.0 O B:ALA94 4.6 28.2 1.0 CG2 B:THR110 4.8 32.3 1.0 CG1 B:VAL107 4.9 31.3 1.0 CE1 A:PHE97 5.0 32.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:40.0 occ:1.00 O B:HOH357 3.0 35.9 1.0 N B:GLY9 3.2 41.0 1.0 O B:HOH363 3.2 45.7 1.0 N B:SER12 3.2 27.9 1.0 CA B:GLY9 3.3 39.1 1.0 C B:GLY9 3.4 38.3 1.0 N B:ILE11 3.4 29.2 1.0 OG B:SER12 3.6 43.7 1.0 CB B:ILE11 3.7 32.0 1.0 O B:GLY9 3.8 32.2 1.0 N B:SER10 3.8 32.8 0.3 N B:SER10 3.8 32.1 0.7 CA B:ILE11 3.9 30.2 1.0 CB B:SER12 3.9 41.9 1.0 CZ A:PHE67 4.0 49.3 1.0 C B:ILE11 4.0 29.9 1.0 CE2 A:PHE67 4.0 46.1 1.0 CA B:SER12 4.2 33.8 1.0 C B:SER10 4.4 34.0 0.7 C B:SER10 4.4 33.9 0.3 CG1 B:ILE11 4.4 34.7 1.0 CG2 B:ILE11 4.7 32.7 1.0 CA B:SER10 4.7 34.1 0.3 CA B:SER10 4.7 33.8 0.7 O B:HOH306 4.8 30.6 1.0 O B:HOH337 4.8 29.8 1.0 O B:HOH302 4.9 36.4 1.0 CD1 B:ILE11 5.0 30.6 1.0

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of A Shortened Ipgc Variant in Complex with Chlorzoxazone To Be Published.