Chlorine in PDB 7ayw: Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine, PDB code: 7ayw 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)	47.06 / 1.78
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	56.791, 56.791, 162.092, 90, 90, 120
R / Rfree (%)	18 / 22.8

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine 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 2H- Isoindol-1-Amine (pdb code 7ayw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine, PDB code: 7ayw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine


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 2H- Isoindol-1-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:32.2 occ:1.00 HE A:ARG51 2.5 31.0 1.0 H A:GLU53 2.5 31.2 1.0 HB2 A:GLU53 2.7 30.4 1.0 H A:GLU54 2.8 21.8 1.0 HA A:ARG51 2.9 26.8 1.0 HB3 A:ARG51 3.0 24.5 1.0 O A:HOH372 3.1 43.7 1.0 N A:GLU53 3.2 26.0 1.0 HG3 A:GLU54 3.3 24.8 1.0 NE A:ARG51 3.3 25.9 1.0 C A:ARG51 3.4 25.2 1.0 CA A:ARG51 3.4 22.3 1.0 HH21 A:ARG51 3.5 29.1 1.0 HG2 A:GLU53 3.5 55.7 1.0 CB A:GLU53 3.5 25.3 1.0 H A:ILE52 3.5 26.7 1.0 N A:ILE52 3.5 22.2 1.0 N A:GLU54 3.6 18.2 1.0 CB A:ARG51 3.7 20.4 1.0 CA A:GLU53 3.8 20.9 1.0 HD2 A:ARG51 3.9 26.6 1.0 O A:ARG51 3.9 22.2 1.0 CG A:GLU53 4.0 46.4 1.0 NH2 A:ARG51 4.1 24.2 1.0 CD A:ARG51 4.1 22.1 1.0 CZ A:ARG51 4.1 25.3 1.0 HB2 A:GLU54 4.2 18.9 1.0 CG A:GLU54 4.2 20.7 1.0 C A:ILE52 4.2 22.1 1.0 C A:GLU53 4.2 22.4 1.0 HB3 A:GLU53 4.3 30.4 1.0 HG3 A:GLU53 4.3 55.7 1.0 HB2 A:ARG51 4.4 24.5 1.0 CG A:ARG51 4.4 22.1 1.0 CA A:ILE52 4.5 20.2 1.0 CB A:GLU54 4.6 15.8 1.0 HA A:GLU53 4.7 25.0 1.0 CA A:GLU54 4.7 19.2 1.0 N A:ARG51 4.8 21.4 1.0 O A:GLY50 4.8 26.0 1.0 HB A:ILE52 4.8 29.3 1.0 HG2 A:GLU54 4.8 24.8 1.0 OE1 A:GLU54 4.8 22.3 1.0 HH22 A:ARG51 4.8 29.1 1.0 CD A:GLU54 4.8 27.5 1.0 HD3 A:ARG51 4.9 26.6 1.0 HG3 A:ARG51 5.0 26.5 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine


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 2H- Isoindol-1-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:34.5 occ:1.00 H A:GLN88 2.4 26.2 1.0 O A:HOH367 2.8 42.0 1.0 HA A:GLN85 3.0 22.7 1.0 H A:GLN87 3.0 27.4 1.0 O A:HOH361 3.0 26.6 1.0 HB3 A:GLN85 3.0 19.8 1.0 HB3 A:GLN87 3.2 29.4 1.0 N A:GLN88 3.3 21.9 1.0 O B:HOH392 3.3 48.9 1.0 C A:GLN85 3.3 19.3 1.0 CA A:GLN85 3.5 18.9 1.0 N A:GLN87 3.5 22.9 1.0 O A:GLN85 3.6 21.0 1.0 CB A:GLN85 3.7 16.5 1.0 N A:PHE86 3.7 24.8 1.0 H A:PHE86 3.8 29.7 1.0 CB A:GLN88 3.8 28.9 1.0 CB A:GLN87 4.0 24.5 1.0 CA A:GLN87 4.1 22.1 1.0 HG2 A:GLN85 4.1 26.6 1.0 CA A:GLN88 4.1 22.6 1.0 C A:GLN87 4.1 19.3 1.0 HB2 A:GLN87 4.3 29.4 1.0 C A:PHE86 4.4 22.9 1.0 HB2 A:GLN85 4.4 19.8 1.0 CG A:GLN85 4.5 22.2 1.0 HA A:GLN88 4.6 27.1 1.0 HE21 A:GLN85 4.6 49.7 1.0 CA A:PHE86 4.7 24.4 1.0 H A:ALA89 4.7 21.4 1.0 O A:HOH387 4.8 42.8 1.0 O A:HOH370 4.8 44.3 1.0 N A:GLN85 4.9 19.6 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine


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 2H- Isoindol-1-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:34.8 occ:1.00 H A:ASP33 2.4 37.7 1.0 O A:HOH356 3.0 44.8 1.0 HA A:PRO32 3.2 38.4 1.0 N A:ASP33 3.2 31.4 1.0 HB2 A:ASP33 3.4 30.3 1.0 HB3 A:PRO32 3.4 45.1 1.0 CG A:ASP33 3.6 30.1 1.0 OD1 A:ASP33 3.8 34.2 1.0 OD2 A:ASP33 3.8 41.1 1.0 CA A:PRO32 3.8 32.0 1.0 CB A:ASP33 3.8 25.3 1.0 C A:PRO32 4.1 28.3 1.0 CB A:PRO32 4.1 37.6 1.0 CA A:ASP33 4.2 27.7 1.0 H A:ASP34 4.4 31.4 1.0 HB2 A:PRO32 4.4 45.1 1.0 HA A:ASP33 4.8 33.2 1.0 HB3 A:ASP33 4.8 30.3 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:29.2 occ:1.00 HZ1 B:LYS122 2.4 50.1 1.0 HE22 B:GLN114 2.5 36.4 1.0 HZ2 A:LYS101 2.6 26.1 1.0 HE22 B:GLN87 2.6 35.6 1.0 HZ3 A:LYS101 3.0 26.1 1.0 HE2 A:LYS101 3.0 37.8 1.0 NZ A:LYS101 3.1 21.8 1.0 O A:HOH369 3.2 49.0 1.0 NZ B:LYS122 3.2 41.8 1.0 NE2 B:GLN114 3.3 30.3 1.0 HD3 B:LYS122 3.3 62.6 1.0 HZ3 B:LYS122 3.4 50.1 1.0 NE2 B:GLN87 3.4 29.7 1.0 HG2 A:LYS101 3.5 33.9 1.0 HG3 A:LYS101 3.5 33.9 1.0 CE A:LYS101 3.6 31.5 1.0 HE21 B:GLN114 3.6 36.4 1.0 O B:HOH344 3.8 32.2 1.0 HZ2 B:LYS122 3.8 50.1 1.0 HE21 B:GLN87 3.8 35.6 1.0 HD2 B:LYS122 3.8 62.6 1.0 CD B:LYS122 3.9 52.2 1.0 CG A:LYS101 3.9 28.2 1.0 HZ1 A:LYS101 3.9 26.1 1.0 CE B:LYS122 3.9 56.5 1.0 HE2 B:LYS122 4.1 67.8 1.0 C7 B:F05201 4.3 35.8 0.8 CD B:GLN87 4.3 35.2 1.0 HE3 A:LYS101 4.3 37.8 1.0 CD B:GLN114 4.3 32.8 1.0 CD A:LYS101 4.4 31.1 1.0 OE1 B:GLN87 4.4 30.4 1.0 O A:LEU99 4.4 31.3 1.0 OD1 B:ASP91 4.5 23.6 1.0 OE1 B:GLN114 4.5 26.4 1.0 HE3 B:LYS122 4.8 67.8 1.0 HD3 A:LYS101 4.9 37.3 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of A Shortened Ipgc Variant in Complex with 2H- Isoindol-1-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:26.9 occ:1.00 H B:TYR104 2.3 27.7 1.0 HG B:SER134 2.3 29.9 1.0 HB2 B:ASP103 2.7 26.2 1.0 HB2 B:TYR104 3.0 26.2 1.0 OG B:SER134 3.0 24.9 1.0 O B:HOH338 3.1 34.2 1.0 O B:HOH353 3.1 30.6 1.0 N B:TYR104 3.2 23.1 1.0 HD2 B:TYR104 3.2 24.5 1.0 HB2 B:ASP136 3.5 25.6 1.0 HD23 B:LEU139 3.5 27.8 1.0 HD22 B:LEU139 3.6 27.8 1.0 CB B:ASP103 3.7 21.8 1.0 HB3 B:ASP136 3.7 25.6 1.0 HB2 B:SER134 3.7 28.9 1.0 CB B:TYR104 3.8 21.9 1.0 HA B:ASP103 3.9 25.7 1.0 CB B:SER134 3.9 24.1 1.0 HA B:SER134 3.9 26.9 1.0 CA B:TYR104 3.9 19.9 1.0 CD2 B:LEU139 4.0 23.2 1.0 H B:ASP136 4.0 26.5 1.0 CD2 B:TYR104 4.1 20.4 1.0 CB B:ASP136 4.1 21.3 1.0 HG23 B:THR105 4.1 28.7 1.0 H B:THR105 4.1 25.6 1.0 CA B:ASP103 4.1 21.4 1.0 C B:ASP103 4.1 26.2 1.0 H B:ASN135 4.1 31.3 1.0 HB3 B:ASP103 4.2 26.2 1.0 HD21 B:LEU139 4.3 27.8 1.0 CG B:TYR104 4.4 19.9 1.0 CA B:SER134 4.4 22.4 1.0 C B:TYR104 4.4 18.6 1.0 N B:THR105 4.4 21.3 1.0 HB3 B:TYR104 4.5 26.2 1.0 CG B:ASP103 4.5 33.4 1.0 N B:ASP136 4.7 22.1 1.0 HB3 B:SER134 4.7 28.9 1.0 N B:ASN135 4.7 26.1 1.0 HA B:TYR104 4.8 23.9 1.0 OD1 B:ASP103 4.8 23.5 1.0 HB3 B:LEU139 4.9 29.9 1.0 HG22 B:THR105 4.9 28.7 1.0 CG2 B:THR105 4.9 23.9 1.0 OD1 B:ASP136 5.0 28.8 1.0

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of A Shortened Ipgc Variant in Complex with 2H-Isoindol-1-Amine To Be Published.