Chlorine in PDB 7o04: Crystal Structure of A Shortened Ipgc Variant in Complex with [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine, PDB code: 7o04 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)	26.42 / 1.74
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	58.153, 58.153, 155.167, 90, 90, 120
R / Rfree (%)	17.8 / 22

The structure of Crystal Structure of A Shortened Ipgc Variant in Complex with [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of A Shortened Ipgc Variant in Complex with [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine (pdb code 7o04). 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 [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine, PDB code: 7o04:
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 [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)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 [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:29.6 occ:1.00 H A:LEU121 2.7 26.8 1.0 HB2 A:LEU121 2.7 30.9 1.0 H A:LYS122 2.7 25.6 1.0 O A:HOH329 2.8 48.1 1.0 HA A:ALA119 2.8 22.7 1.0 HB1 A:ALA119 3.0 28.2 1.0 HG3 A:LYS122 3.1 35.3 1.0 HD2 A:PRO120 3.3 25.8 1.0 N A:LEU121 3.3 22.4 1.0 CA A:ALA119 3.4 18.9 1.0 C A:ALA119 3.4 18.6 1.0 HZ3 A:LYS122 3.5 120.5 1.0 N A:LYS122 3.5 21.3 1.0 CB A:LEU121 3.5 25.7 1.0 CB A:ALA119 3.6 23.5 1.0 N A:PRO120 3.7 21.6 1.0 HZ2 A:LYS122 3.7 120.5 1.0 HG A:LEU121 3.7 38.4 1.0 CA A:LEU121 3.9 22.4 1.0 O A:ALA119 3.9 19.0 1.0 HD12 A:LEU121 3.9 42.5 1.0 CD A:PRO120 3.9 21.5 1.0 NZ A:LYS122 4.0 100.5 1.0 CG A:LYS122 4.0 29.4 1.0 HB2 A:ALA119 4.1 28.2 1.0 CG A:LEU121 4.1 32.0 1.0 HB2 A:LYS122 4.1 24.7 1.0 C A:LEU121 4.2 26.2 1.0 HB3 A:LEU121 4.3 30.9 1.0 C A:PRO120 4.3 21.7 1.0 HB3 A:ALA119 4.4 28.2 1.0 HG2 A:PRO120 4.4 29.6 1.0 CB A:LYS122 4.5 20.6 1.0 CD1 A:LEU121 4.5 35.5 1.0 HZ1 A:LYS122 4.6 120.5 1.0 HG2 A:LYS122 4.6 35.3 1.0 CA A:PRO120 4.6 27.0 1.0 CA A:LYS122 4.6 21.3 1.0 HD2 A:LYS122 4.7 56.9 1.0 HD3 A:PRO120 4.7 25.8 1.0 CG A:PRO120 4.7 24.7 1.0 N A:ALA119 4.7 21.6 1.0 HA A:LEU121 4.8 26.8 1.0 CD A:LYS122 4.8 47.5 1.0 O A:LYS118 4.9 23.9 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of A Shortened Ipgc Variant in Complex with [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)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 [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:35.0 occ:1.00 HE21 A:GLN81 2.5 26.1 1.0 HH21 A:ARG116 3.0 31.8 1.0 HE2 A:PHE86 3.0 29.4 1.0 O A:HOH335 3.1 24.1 1.0 HG2 A:GLN81 3.2 21.7 1.0 NE2 A:GLN81 3.4 21.8 1.0 HG3 A:ARG116 3.4 21.3 1.0 NH2 A:ARG116 3.6 26.5 1.0 HH22 A:ARG116 3.7 31.8 1.0 HG3 A:GLN81 3.8 21.7 1.0 CG A:GLN81 3.8 18.1 1.0 CE2 A:PHE86 3.8 24.5 1.0 HE22 A:GLN81 3.9 26.1 1.0 HB3 A:GLN112 4.1 22.8 1.0 CD A:GLN81 4.1 17.9 1.0 HD3 A:ARG116 4.2 29.2 1.0 CG A:ARG116 4.2 17.7 1.0 HG2 A:ARG116 4.2 21.3 1.0 HZ A:PHE86 4.3 25.0 1.0 CZ A:PHE86 4.5 20.9 1.0 O A:GLN81 4.6 17.1 1.0 CD A:ARG116 4.6 24.3 1.0 HD2 A:PHE86 4.7 20.6 1.0 CZ A:ARG116 4.7 27.1 1.0 O A:HOH394 4.7 32.7 1.0 CD2 A:PHE86 4.7 17.2 1.0 CB A:GLN112 5.0 19.0 1.0 O A:HOH409 5.0 43.1 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of A Shortened Ipgc Variant in Complex with [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)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 [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:44.4 occ:0.50 CL A:4AV205 0.0 44.4 0.5 C7 A:4AV205 1.7 34.4 0.5 C6 A:4AV205 2.7 27.6 0.5 C2 A:4AV205 2.7 33.1 0.5 C1 A:4AV205 3.0 34.6 0.5 C5 A:4AV205 4.0 30.0 0.5 C3 A:4AV205 4.0 26.9 0.5 OH A:TYR146 4.4 28.9 1.0 C4 A:4AV205 4.5 23.3 0.5 HH A:TYR146 4.6 34.7 1.0 HE1 A:TYR146 4.9 28.5 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of A Shortened Ipgc Variant in Complex with [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)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 [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:46.0 occ:1.00 H B:LYS122 2.7 38.0 1.0 H B:LEU121 2.7 41.6 1.0 HG3 B:LYS122 3.0 39.5 1.0 HB1 B:ALA119 3.0 39.9 1.0 HA B:ALA119 3.0 38.5 1.0 N B:LEU121 3.3 34.7 1.0 C B:ALA119 3.5 29.2 1.0 N B:LYS122 3.5 31.7 1.0 HD2 B:PRO120 3.5 47.0 1.0 CA B:ALA119 3.5 32.1 1.0 CB B:LEU121 3.5 37.5 1.0 CB B:ALA119 3.7 33.3 1.0 N B:PRO120 3.8 31.1 1.0 CA B:LEU121 3.8 34.4 1.0 O B:ALA119 3.9 28.9 1.0 CG B:LYS122 3.9 32.9 1.0 CD B:PRO120 4.1 39.2 1.0 HB2 B:LYS122 4.1 35.1 1.0 C B:LEU121 4.1 37.8 1.0 HB2 B:ALA119 4.1 39.9 1.0 C B:PRO120 4.3 35.0 1.0 HE3 B:LYS122 4.3 57.9 1.0 CB B:LYS122 4.4 29.2 1.0 HG2 B:LYS122 4.4 39.5 1.0 HB3 B:ALA119 4.4 39.9 1.0 HG2 B:PRO120 4.5 49.4 1.0 CA B:LYS122 4.5 33.7 1.0 CA B:PRO120 4.6 32.4 1.0 HD2 B:LYS122 4.7 46.8 1.0 HA B:LEU121 4.7 41.3 1.0 CD B:LYS122 4.8 39.0 1.0 HD3 B:PRO120 4.8 47.0 1.0 CG B:PRO120 4.9 41.2 1.0 N B:ALA119 4.9 30.5 1.0 HA B:LYS122 5.0 40.4 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of A Shortened Ipgc Variant in Complex with [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)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 [(2- Chloro-5-Nitrophenyl)Methyl](Methyl)Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:29.3 occ:1.00 H B:ILE11 2.4 27.9 1.0 HE21 B:GLN88 2.5 58.9 1.0 HG13 B:ILE11 3.0 26.0 1.0 O B:HOH336 3.0 26.6 1.0 HB B:ILE11 3.1 24.0 1.0 H B:SER10 3.1 29.0 1.0 O A:HOH355 3.1 24.3 1.0 HD12 B:ILE11 3.3 32.8 1.0 N B:ILE11 3.3 23.3 1.0 HA3 B:GLY9 3.3 28.7 1.0 NE2 B:GLN88 3.3 49.0 1.0 HG3 B:GLN88 3.4 41.7 1.0 HB2 B:SER10 3.4 32.0 1.0 HD21 B:LEU92 3.4 20.6 1.0 N B:SER10 3.5 24.1 1.0 CG1 B:ILE11 3.6 21.7 1.0 CB B:ILE11 3.6 20.0 1.0 HD11 B:LEU92 3.7 33.0 1.0 HG B:LEU92 3.7 23.8 1.0 CD1 B:ILE11 3.8 27.3 1.0 HE22 B:GLN88 3.8 58.9 1.0 HG2 B:GLN88 3.9 41.7 1.0 HD11 B:ILE11 3.9 32.8 1.0 CG B:GLN88 3.9 34.7 1.0 C B:GLY9 4.0 26.0 1.0 CD2 B:LEU92 4.1 17.1 1.0 CA B:ILE11 4.1 21.7 1.0 CB B:SER10 4.1 26.6 1.0 CA B:GLY9 4.1 23.9 1.0 CD B:GLN88 4.1 50.2 1.0 CA B:SER10 4.1 23.9 1.0 HD23 B:LEU92 4.2 20.6 1.0 C B:SER10 4.2 22.5 1.0 HE1 B:TYR80 4.2 36.4 1.0 CG B:LEU92 4.2 19.8 1.0 H B:SER12 4.4 23.7 1.0 CD1 B:LEU92 4.4 27.5 1.0 HG12 B:ILE11 4.5 26.0 1.0 OG B:SER10 4.5 33.8 1.0 HH B:TYR80 4.6 38.1 1.0 HA2 B:GLY9 4.6 28.7 1.0 HD13 B:ILE11 4.7 32.8 1.0 HA B:ILE11 4.7 26.0 1.0 HH A:TYR68 4.8 35.4 1.0 HD12 B:LEU92 4.8 33.0 1.0 CE1 B:TYR80 4.9 30.4 1.0 HB3 B:SER10 4.9 32.0 1.0 O B:GLY9 4.9 24.6 1.0 HD22 B:LEU92 4.9 20.6 1.0 CG2 B:ILE11 5.0 20.1 1.0 HE1 A:TYR68 5.0 33.0 1.0

M.Gardonyi, A.Heine, G.Klebe. Crystal Structure of A Shortened Ipgc Variant in Complex with [(2-Chloro-5-Nitrophenyl)Methyl](Methyl)Amine To Be Published.