Chlorine in PDB 7p42: Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J2

The structure of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J2, PDB code: 7p42 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)	31.12 / 1.50
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.629, 57.629, 159.246, 90, 90, 120
R / Rfree (%)	19.7 / 21.9

The structure of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J2 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J2 (pdb code 7p42). 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 J2, PDB code: 7p42:
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 J2


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 J2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:32.5 occ:1.00 O A:HOH408 3.1 50.9 1.0 N A:LEU121 3.2 28.3 1.0 C A:ALA119 3.4 23.9 1.0 CA A:ALA119 3.4 23.9 1.0 CB A:LEU121 3.4 27.2 1.0 N A:LYS122 3.6 26.5 1.0 N A:PRO120 3.6 25.6 1.0 CB A:ALA119 3.7 22.4 1.0 CA A:LEU121 3.8 27.0 1.0 O A:ALA119 3.8 22.6 1.0 CD A:PRO120 3.9 27.2 1.0 CG A:LEU121 4.1 28.5 1.0 CG A:LYS122 4.1 25.8 1.0 C A:LEU121 4.2 26.1 1.0 C A:PRO120 4.2 24.7 1.0 CD1 A:LEU121 4.5 29.2 1.0 CA A:PRO120 4.5 25.6 1.0 CB A:LYS122 4.6 24.4 1.0 CG A:PRO120 4.6 27.6 1.0 CA A:LYS122 4.7 25.3 1.0 CD A:LYS122 4.8 26.8 1.0 N A:ALA119 4.8 24.5 1.0 CE A:LYS122 4.9 28.4 1.0 O A:LYS118 4.9 28.3 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J2


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 J2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:27.5 occ:1.00 O B:HOH371 3.1 44.1 1.0 NZ A:LYS101 3.3 21.1 1.0 NE2 B:GLN87 3.4 22.0 1.0 NE2 B:GLN114 3.5 21.2 1.0 CG A:LYS101 3.6 22.0 1.0 CE A:LYS101 3.6 20.9 1.0 O B:HOH322 3.6 39.6 1.0 NZ B:LYS122 3.9 33.8 1.0 O A:HOH366 4.0 53.3 1.0 CD A:LYS101 4.2 20.5 1.0 CD B:GLN87 4.3 22.9 1.0 OE1 B:GLN87 4.3 23.8 1.0 O A:LEU99 4.4 22.5 1.0 CD B:GLN114 4.4 22.8 1.0 OE1 B:GLN114 4.4 25.0 1.0 OD1 B:ASP91 4.5 20.8 1.0 CD B:LYS122 4.6 29.9 1.0 CE B:LYS122 4.7 32.6 1.0 CB A:LYS101 4.9 21.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J2


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 J2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:41.6 occ:1.00 N B:LEU121 3.2 32.5 1.0 C B:ALA119 3.4 26.8 1.0 CB B:LEU121 3.4 35.3 1.0 CA B:ALA119 3.4 27.6 1.0 N B:LYS122 3.5 29.6 1.0 CB B:ALA119 3.7 27.2 1.0 N B:PRO120 3.7 29.6 1.0 CA B:LEU121 3.7 31.8 1.0 O B:ALA119 3.8 26.1 1.0 CD B:PRO120 4.0 30.2 1.0 C B:LEU121 4.1 30.4 1.0 CG B:LYS122 4.1 28.8 1.0 C B:PRO120 4.2 28.4 1.0 CB B:LYS122 4.5 28.4 1.0 CA B:PRO120 4.6 29.6 1.0 CA B:LYS122 4.6 28.2 1.0 CG B:PRO120 4.8 31.9 1.0 N B:ALA119 4.8 28.0 1.0 CD B:LYS122 4.9 29.9 1.0 O B:LYS118 5.0 31.2 1.0

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J2 To Be Published.