Chlorine in PDB 5d82: Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y16(Cl-Y)

All present enzymatic activity of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y16(Cl-Y):
5.3.3.1;

The structure of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y16(Cl-Y), PDB code: 5d82 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)	40.09 / 1.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.680, 73.280, 95.790, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 22.3

The binding sites of Chlorine atom in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y16(Cl-Y) (pdb code 5d82). 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, Y16(Cl-Y), PDB code: 5d82:
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, Y16(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, Y16(Cl-Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl16 b:10.6 occ:1.00 CL A:3CT16 0.0 10.6 1.0 CE2 A:3CT16 1.7 8.8 1.0 CD2 A:3CT16 2.7 8.9 1.0 CZ A:3CT16 2.7 8.7 1.0 OH A:3CT16 3.0 9.7 1.0 O A:HOH219 3.4 12.9 1.0 OD2 A:ASP103 3.4 10.1 1.0 CZ A:PHE86 3.5 8.6 1.0 CE2 A:PHE86 3.7 10.0 1.0 CD1 A:ILE17 3.7 12.9 1.0 CG2 A:VAL20 3.9 12.6 1.0 CG A:3CT16 4.0 8.0 1.0 CE1 A:3CT16 4.0 9.4 1.0 CE1 A:PHE86 4.1 8.8 1.0 CE A:MET84 4.1 10.1 1.0 O A:HOH307 4.2 42.3 1.0 CD2 A:PHE86 4.4 8.9 1.0 CG A:ASP103 4.5 8.4 1.0 CD1 A:3CT16 4.5 8.9 1.0 CB A:VAL20 4.6 10.2 1.0 CG1 A:ILE17 4.7 10.7 1.0 CD1 A:PHE86 4.8 9.8 1.0 CA A:ILE17 4.9 10.8 1.0 O A:HOH286 4.9 25.2 1.0 CG1 A:VAL20 4.9 11.0 1.0 CG A:PHE86 4.9 6.6 1.0 O A:3CT16 5.0 9.2 1.0 N A:ILE17 5.0 9.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi); D40N, Y16(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, Y16(Cl-Y) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl16 b:13.1 occ:1.00 CL B:3CT16 0.0 13.1 1.0 CE2 B:3CT16 1.7 12.7 1.0 CD2 B:3CT16 2.7 11.6 1.0 CZ B:3CT16 2.7 11.4 1.0 OH B:3CT16 3.0 12.3 1.0 O B:HOH225 3.3 13.6 1.0 OD2 B:ASP103 3.3 12.2 1.0 CZ B:PHE86 3.6 9.6 1.0 CG2 B:VAL20 3.8 14.9 1.0 CE2 B:PHE86 3.8 10.8 1.0 CD1 B:ILE17 4.0 14.1 1.0 CE1 B:3CT16 4.0 11.8 1.0 CG B:3CT16 4.0 10.6 1.0 CE1 B:PHE86 4.3 10.5 1.0 CE B:MET84 4.4 12.4 1.0 CG B:ASP103 4.4 8.9 1.0 O B:HOH317 4.5 44.3 1.0 CD1 B:3CT16 4.5 11.7 1.0 CB B:VAL20 4.5 12.1 1.0 CD2 B:PHE86 4.6 9.2 1.0 O B:HOH297 4.7 23.1 1.0 CG1 B:VAL20 4.8 13.8 1.0 CE B:MET116 4.9 10.8 0.5 CG1 B:ILE17 4.9 13.2 1.0 O B:3CT16 5.0 11.7 1.0

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