Chlorine in PDB 7osb: Crystal Structure of A Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis

All present enzymatic activity of Crystal Structure of A Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis:
3.1.1.101;

The structure of Crystal Structure of A Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis, PDB code: 7osb was solved by T.J.Shakespeare, M.Zahn, M.D.Allen, J.E.Mcgeehan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.02 / 1.45
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	52.379, 233.957, 164.808, 90, 90, 90
R / Rfree (%)	19.1 / 20.7

The binding sites of Chlorine atom in the Crystal Structure of A Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis (pdb code 7osb). 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 A Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis, PDB code: 7osb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of A Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis


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 Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:32.9 occ:1.00 OG A:SER160 2.8 22.6 1.0 O A:HOH524 3.1 36.7 1.0 N A:TYR87 3.1 19.2 1.0 N A:MET161 3.2 18.2 1.0 CB A:SER160 3.2 20.0 1.0 CB A:TYR87 3.3 20.1 1.0 CG A:MET161 3.4 20.0 1.0 CB A:MET161 3.7 18.5 1.0 O A:HOH615 3.7 39.0 1.0 CA A:TYR87 3.9 19.2 1.0 CA A:GLY86 4.0 18.4 1.0 CA A:MET161 4.0 18.0 1.0 C A:GLY86 4.0 19.3 1.0 O A:HOH723 4.1 54.3 1.0 C A:SER160 4.1 18.6 1.0 CA A:SER160 4.2 17.9 1.0 SD A:MET161 4.3 21.2 1.0 CG B:PRO36 4.6 32.0 1.0 O A:TYR87 4.6 19.9 1.0 CG A:TYR87 4.6 21.1 1.0 CE A:MET161 4.6 21.6 1.0 C A:TYR87 4.8 19.4 1.0 NE2 A:HIS237 4.8 17.8 1.0 O A:HIS159 5.0 17.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of A Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis


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 Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:37.9 occ:1.00 OG B:SER160 2.8 34.5 1.0 O B:HOH531 2.8 37.0 1.0 N B:TYR87 3.1 27.1 1.0 N B:MET161 3.2 27.1 1.0 CB B:SER160 3.3 29.7 1.0 CB B:TYR87 3.3 27.6 1.0 CG B:MET161 3.3 29.4 1.0 CB B:MET161 3.6 27.4 1.0 CA B:TYR87 3.9 27.6 1.0 CA B:MET161 4.0 26.9 1.0 CA B:GLY86 4.0 26.8 1.0 O B:HOH728 4.0 71.0 1.0 C B:GLY86 4.1 27.2 1.0 C B:SER160 4.1 26.1 1.0 O B:HOH526 4.2 43.3 1.0 SD B:MET161 4.2 29.4 1.0 CA B:SER160 4.3 26.0 1.0 CG C:PRO36 4.5 36.9 1.0 CE B:MET161 4.5 32.8 1.0 CG B:TYR87 4.6 28.4 1.0 O B:TYR87 4.6 28.6 1.0 C B:TYR87 4.8 27.6 1.0 NE2 B:HIS237 4.9 27.1 1.0 O B:HIS159 5.0 26.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of A Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis


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 Double Mutant Petase (S238F/W159H) From Ideonella Sakaiensis within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:33.8 occ:1.00 OG C:SER160 2.8 26.0 1.0 O C:HOH505 3.0 38.7 1.0 N C:TYR87 3.2 22.6 1.0 N C:MET161 3.2 22.2 1.0 CB C:SER160 3.3 23.6 1.0 CB C:TYR87 3.3 24.3 1.0 CG C:MET161 3.4 25.2 1.0 CB C:MET161 3.7 22.6 1.0 O C:HOH553 3.9 40.9 1.0 CA C:TYR87 3.9 23.4 1.0 CA C:GLY86 4.0 22.1 1.0 CA C:MET161 4.0 21.9 1.0 C C:GLY86 4.1 23.1 1.0 C C:SER160 4.2 22.7 1.0 SD C:MET161 4.3 26.1 1.0 CA C:SER160 4.3 22.7 1.0 O C:TYR87 4.6 24.1 1.0 CG C:TYR87 4.6 25.2 1.0 CE C:MET161 4.6 29.7 1.0 NE2 C:HIS237 4.8 26.0 1.0 C C:TYR87 4.8 23.2 1.0

E.Erickson, T.J.Shakespeare, F.Bratti, B.L.Buss, R.Graham, M.A.Hawkins, G.Konig, W.E.Michener, J.Miscall, K.J.Ramirez, N.A.Rorrer, M.Zahn, A.R.Pickford, J.E.Mcgeehan, G.Beckham. Comparative Performance of Petase As A Function of Reaction Conditions, Substrate Properties, and Product Accumulation. Chemsuschem 2021.
ISSN: ISSN 1864-564X
PubMed: 34587366
DOI: 10.1002/CSSC.202101932