Chlorine in PDB 7owv: Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20

The structure of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20, PDB code: 7owv 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)	36.53 / 1.59
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.788, 57.788, 160.301, 90, 90, 120
R / Rfree (%)	18.8 / 22

The binding sites of Chlorine atom in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 (pdb code 7owv). 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 Ipgc in Complex with A Follow-Up Compound Based on J20, PDB code: 7owv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20


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 Ipgc in Complex with A Follow-Up Compound Based on J20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:49.2 occ:1.00 N A:LEU121 3.2 41.2 1.0 C A:ALA119 3.4 37.4 1.0 CB A:LEU121 3.4 40.2 1.0 CA A:ALA119 3.4 34.5 1.0 N A:LYS122 3.5 39.0 1.0 N A:PRO120 3.6 33.7 1.0 CA A:LEU121 3.7 38.1 1.0 O A:ALA119 3.8 33.7 1.0 CB A:ALA119 3.8 33.1 1.0 CD A:PRO120 3.9 35.8 1.0 CG A:LEU121 3.9 46.9 1.0 CG A:LYS122 4.0 45.4 1.0 C A:LEU121 4.1 40.3 1.0 C A:PRO120 4.2 41.3 1.0 CD1 A:LEU121 4.4 46.7 1.0 CB A:LYS122 4.5 36.9 1.0 CA A:PRO120 4.5 34.0 1.0 CA A:LYS122 4.6 37.3 1.0 CG A:PRO120 4.6 41.3 1.0 CE A:LYS122 4.6 57.7 1.0 CD A:LYS122 4.7 50.0 1.0 N A:ALA119 4.8 35.1 1.0 O A:LYS118 5.0 42.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20


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 Ipgc in Complex with A Follow-Up Compound Based on J20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:31.1 occ:0.81 CL B:2IY201 0.0 31.1 0.8 C8 B:2IY201 1.7 31.6 0.8 C7 B:2IY201 2.7 35.3 0.8 C9 B:2IY201 2.7 33.1 0.8 CB B:PHE97 3.2 27.0 1.0 CA B:ALA94 3.5 22.2 1.0 CG2 B:VAL107 3.6 26.9 1.0 O B:TYR93 3.6 25.4 1.0 CG B:PHE97 3.6 30.1 1.0 N B:VAL107 3.9 27.7 1.0 CA B:VAL107 4.0 22.7 1.0 N B:ALA94 4.0 22.5 1.0 C6 B:2IY201 4.0 30.9 0.8 CD2 B:PHE97 4.0 30.2 1.0 C10 B:2IY201 4.0 30.6 0.8 C B:TYR93 4.0 24.6 1.0 C B:PRO106 4.0 27.2 1.0 O B:PRO106 4.1 27.0 1.0 OG1 B:THR110 4.2 26.9 1.0 CB B:ALA94 4.2 24.6 1.0 CB B:PRO106 4.3 32.1 1.0 CB B:VAL107 4.4 24.2 1.0 CD1 B:PHE97 4.4 35.0 1.0 C5 B:2IY201 4.5 30.4 0.8 C B:ALA94 4.5 24.8 1.0 O B:ALA94 4.6 24.9 1.0 CA B:PHE97 4.6 26.0 1.0 CG B:PRO106 4.7 33.2 1.0 CA B:PRO106 4.8 27.3 1.0 N B:PHE97 4.8 27.4 1.0 CB B:TYR93 4.9 23.7 1.0 CB B:THR110 4.9 25.6 1.0 CE2 B:PHE97 5.0 36.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20


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 Ipgc in Complex with A Follow-Up Compound Based on J20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:36.9 occ:1.00 NZ A:LYS101 3.2 28.2 1.0 NE2 B:GLN87 3.4 30.0 1.0 NE2 B:GLN114 3.4 35.6 1.0 CG A:LYS101 3.5 33.3 1.0 CE A:LYS101 3.6 31.7 1.0 O B:HOH319 3.6 47.1 1.0 NZ B:LYS122 3.9 59.7 1.0 CD A:LYS101 4.2 33.9 1.0 CD B:GLN87 4.3 35.4 1.0 OE1 B:GLN87 4.3 34.9 1.0 CD B:GLN114 4.5 38.6 1.0 OD1 B:ASP91 4.6 27.7 1.0 CD B:LYS122 4.6 47.0 1.0 O A:LEU99 4.6 37.2 1.0 OE1 B:GLN114 4.7 36.0 1.0 CE B:LYS122 4.7 54.5 1.0 CB A:LYS101 4.8 30.9 1.0 N2 B:2IY201 4.9 28.3 0.8

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 To Be Published.