Chlorine in PDB 7smg: Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae

The structure of Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae, PDB code: 7smg was solved by S.Ahmad, A.G.Alexei, K.K.Tsang, S.Trilesky, Y.Kim, J.C.Whitney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.64 / 2.30
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	144.136, 144.136, 63.485, 90, 90, 120
R / Rfree (%)	20.1 / 23.5

The structure of Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae (pdb code 7smg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae, PDB code: 7smg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae


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 (P)Ppapp Hydrolase From Bacteroides Caccae within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:61.0 occ:1.00 O A:HOH324 3.0 61.0 1.0 CD A:ARG84 3.4 60.0 1.0 CD1 A:TYR90 3.7 53.2 1.0 NH1 A:ARG84 3.7 58.4 1.0 CE1 A:TYR90 3.8 51.1 1.0 CB A:ARG84 4.1 55.8 1.0 CG A:ARG84 4.4 55.4 1.0 NE A:ARG84 4.5 60.1 1.0 CE2 A:PHE93 4.5 54.6 1.0 NH2 A:ARG130 4.6 93.2 1.0 CZ A:ARG84 4.6 55.3 1.0 CD2 A:PHE93 4.6 54.8 1.0 O A:HOH309 4.7 48.8 1.0 OE2 A:GLU57 4.7 123.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae


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 (P)Ppapp Hydrolase From Bacteroides Caccae within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl205 b:77.4 occ:1.00 N B:ASP45 3.3 46.0 1.0 CG B:ASP45 3.3 58.3 1.0 OD1 B:ASP45 3.5 62.0 1.0 CB B:THR43 3.6 51.6 1.0 OD2 B:ASP45 3.6 60.0 1.0 CB B:ASP45 3.7 51.9 1.0 N B:ASP44 3.7 46.7 1.0 OG1 B:THR43 3.9 50.1 1.0 O B:HOH301 4.1 56.8 1.0 CA B:ASP45 4.1 47.9 1.0 CB B:ASP44 4.2 47.5 1.0 C B:ASP44 4.2 47.4 1.0 CA B:ASP44 4.2 49.4 1.0 C B:THR43 4.4 51.5 1.0 CA B:THR43 4.4 49.8 1.0 CG2 B:THR43 4.5 45.0 1.0 O B:HOH308 4.5 50.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae


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 (P)Ppapp Hydrolase From Bacteroides Caccae within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl206 b:72.5 occ:1.00 CD B:ARG84 3.6 57.5 1.0 NH1 B:ARG84 3.8 58.4 1.0 O B:HOH315 4.2 54.1 1.0 CE1 B:TYR90 4.2 51.8 1.0 CD1 B:TYR90 4.3 55.5 1.0 CB B:ARG84 4.3 57.4 1.0 NH2 B:ARG130 4.4 62.6 1.0 O B:HOH312 4.6 43.9 1.0 CG B:ARG84 4.6 61.0 1.0 NE B:ARG84 4.6 62.6 1.0 CZ B:ARG84 4.7 59.9 1.0 CE2 B:PHE93 4.7 57.7 1.0 CD2 B:PHE93 4.9 50.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae


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 (P)Ppapp Hydrolase From Bacteroides Caccae within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl204 b:71.9 occ:1.00 OG C:SER38 2.8 49.2 1.0 CB C:SER38 3.6 44.1 1.0 ND2 C:ASN39 3.9 59.9 1.0 CD C:ARG47 4.1 53.7 0.5 C C:SER38 4.2 45.0 1.0 CD C:ARG47 4.2 54.0 0.5 CD1 A:PHE32 4.2 47.8 1.0 N C:ASN39 4.3 43.1 1.0 O C:HOH302 4.3 52.7 1.0 O C:SER38 4.4 47.9 1.0 CE1 A:PHE32 4.4 46.1 1.0 CG C:ASN39 4.5 57.5 1.0 CG C:ARG47 4.6 52.2 0.5 CA C:SER38 4.6 44.2 1.0 CA C:ASN39 4.6 46.4 1.0 NE C:ARG47 4.7 56.0 0.5 CG C:ARG47 4.7 52.1 0.5 O2 A:EDO201 4.7 63.6 1.0 O C:ILE35 4.8 40.7 1.0 CG2 A:ILE35 4.9 45.6 1.0 OD1 C:ASN39 4.9 58.6 1.0 C2 A:EDO201 4.9 75.0 1.0 CB C:ARG47 5.0 52.4 0.5 CB C:ARG47 5.0 52.4 0.5

S.Ahmad, A.G.Alexei, K.K.Tsang, S.Trilesky, Y.Kim, J.C.Whitney. Crystal Structure of A (P)Ppapp Hydrolase From Bacteroides Caccae To Be Published.