Chlorine in PDB 5d81: Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y57(Cl-Y)

All present enzymatic activity of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y57(Cl-Y):
5.3.3.1;

The structure of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y57(Cl-Y), PDB code: 5d81 was solved by Y.Wu, S.D.Fried, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.42 / 1.39
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	35.650, 94.831, 72.950, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.2

The binding sites of Chlorine atom in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y57(Cl-Y) (pdb code 5d81). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y57(Cl-Y), PDB code: 5d81:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y57(Cl-Y)


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 Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y57(Cl-Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl57 b:14.8 occ:0.59 CL A:3CT57 0.0 14.8 0.6 CE2 A:3CT57 1.8 14.4 0.6 CE1 A:3CT57 2.3 14.3 0.4 CZ A:3CT57 2.7 13.2 0.4 CZ A:3CT57 2.7 13.1 0.6 CD2 A:3CT57 2.8 15.9 0.6 OH A:3CT57 2.9 14.7 0.4 OH A:3CT57 2.9 14.5 0.6 CD1 A:3CT57 3.2 13.4 0.4 CG2 A:ILE53 3.5 20.7 1.0 OH A:TYR32 3.5 13.6 1.0 O A:HOH315 3.5 26.9 1.0 CG2 A:VAL38 3.6 18.0 1.0 CD2 A:PHE56 3.6 21.2 1.0 CG1 A:VAL38 3.7 17.4 1.0 CE2 A:3CT57 3.7 14.1 0.4 CZ A:TYR32 3.8 13.8 1.0 CE2 A:TYR32 4.0 14.2 1.0 CE1 A:3CT57 4.0 15.2 0.6 CE2 A:PHE56 4.1 23.5 1.0 CG A:3CT57 4.1 14.6 0.6 CG A:3CT57 4.1 14.8 0.4 CB A:VAL38 4.1 14.0 1.0 CG1 A:ILE53 4.3 16.5 1.0 CB A:ILE53 4.3 18.0 1.0 CD2 A:3CT57 4.3 16.2 0.4 O A:ILE53 4.5 15.8 1.0 CD1 A:3CT57 4.6 15.0 0.6 CA A:ILE53 4.6 17.9 1.0 CG A:PHE56 4.6 18.9 1.0 CE1 A:TYR32 4.6 14.3 1.0 CD1 A:ILE47 4.8 20.1 1.0 CB A:PHE56 4.8 21.3 1.0 CD2 A:TYR32 4.9 14.0 1.0 C A:ILE53 4.9 16.6 1.0 CL A:3CT57 5.0 22.8 0.4

Chlorine binding site 2 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y57(Cl-Y)


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 Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y57(Cl-Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl57 b:22.8 occ:0.41 CL A:3CT57 0.0 22.8 0.4 CE2 A:3CT57 1.8 14.1 0.4 CE1 A:3CT57 2.2 15.2 0.6 CZ A:3CT57 2.7 13.1 0.6 CD2 A:3CT57 2.8 16.2 0.4 CZ A:3CT57 2.8 13.2 0.4 CD1 A:3CT57 3.0 15.0 0.6 OH A:3CT57 3.0 14.5 0.6 OH A:3CT57 3.0 14.7 0.4 OH A:TYR16 3.1 15.1 1.0 CE2 A:3CT57 3.7 14.4 0.6 O A:HOH312 3.8 16.4 1.0 CG A:3CT57 3.9 14.6 0.6 O A:HOH388 4.0 38.7 1.0 O A:HOH315 4.0 26.9 1.0 CG A:3CT57 4.0 14.8 0.4 CE1 A:3CT57 4.1 14.3 0.4 CZ A:TYR16 4.2 14.5 1.0 CD2 A:3CT57 4.2 15.9 0.6 CG2 A:VAL20 4.2 17.7 1.0 CD1 A:3CT57 4.6 13.4 0.4 CD1 A:LEU61 4.7 26.7 1.0 CG1 A:VAL20 4.8 15.7 1.0 ND2 A:ASN40 4.8 18.1 1.0 CE2 A:PHE56 4.9 23.5 1.0 CE1 A:TYR16 4.9 14.6 1.0 CL A:3CT57 5.0 14.8 0.6

Y.Wu, S.D.Fried, S.G.Boxer. Dissecting Proton Delocalization in An Enzyme'S Hydrogen Bond Network with Unnatural Amino Acids. Biochemistry V. 54 7110 2015.
ISSN: ISSN 0006-2960
PubMed: 26571340
DOI: 10.1021/ACS.BIOCHEM.5B00958