Chlorine in PDB 5kp3: Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin; D40N, Y57(Cl-Y)

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

The structure of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin; D40N, Y57(Cl-Y), PDB code: 5kp3 was solved by Y.Wu, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.41 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.180, 73.160, 94.810, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 25.4

The binding sites of Chlorine atom in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin; D40N, Y57(Cl-Y) (pdb code 5kp3). 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) Bound to Equilenin; D40N, Y57(Cl-Y), PDB code: 5kp3:
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) Bound to Equilenin; 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) Bound to Equilenin; D40N, Y57(Cl-Y) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl57 b:19.1 occ:1.00 CL A:3CT57 0.0 19.1 1.0 CE2 A:3CT57 1.8 19.8 1.0 CZ A:3CT57 2.8 18.6 1.0 CD2 A:3CT57 2.8 18.3 1.0 OH A:3CT57 3.0 17.6 1.0 O A:HOH339 3.3 29.4 1.0 CG2 A:ILE53 3.5 17.9 1.0 OH A:TYR32 3.6 17.6 1.0 CG2 A:VAL38 3.7 18.6 1.0 CG1 A:VAL38 3.8 21.0 1.0 CZ A:TYR32 3.8 19.3 1.0 CE2 A:TYR32 3.9 16.6 1.0 CD2 A:PHE56 3.9 30.6 1.0 CE1 A:3CT57 4.0 15.6 1.0 CG A:3CT57 4.1 16.1 1.0 CB A:VAL38 4.1 18.9 1.0 CG1 A:ILE53 4.2 16.6 1.0 CB A:ILE53 4.3 18.5 1.0 CE2 A:PHE56 4.4 29.6 1.0 CD1 A:ILE47 4.5 22.8 1.0 CA A:ILE53 4.5 16.8 1.0 O A:ILE53 4.5 19.2 1.0 CD1 A:3CT57 4.6 19.4 1.0 CE1 A:TYR32 4.7 16.0 1.0 CD2 A:TYR32 4.8 15.5 1.0 CD1 A:ILE53 4.8 20.0 1.0 CE A:MET116 4.9 35.0 1.0 CG A:PHE56 4.9 23.3 1.0 C A:ILE53 5.0 19.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin; 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) Bound to Equilenin; D40N, Y57(Cl-Y) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl57 b:41.9 occ:1.00 CL B:3CT57 0.0 41.9 1.0 CE2 B:3CT57 1.8 25.7 1.0 CD2 B:3CT57 2.8 33.5 1.0 CZ B:3CT57 2.8 23.8 1.0 O B:HOH330 2.9 33.6 1.0 OH B:3CT57 3.0 26.6 1.0 OH B:TYR32 3.5 27.8 1.0 CG2 B:ILE53 3.6 37.9 1.0 CD2 B:PHE56 3.7 37.3 1.0 CG2 B:VAL38 3.7 33.0 1.0 CZ B:TYR32 3.8 30.2 1.0 CG1 B:VAL38 3.8 30.6 1.0 CE2 B:TYR32 3.9 26.1 1.0 CG B:3CT57 4.1 26.1 1.0 CE1 B:3CT57 4.1 27.3 1.0 CB B:VAL38 4.3 29.6 1.0 CE2 B:PHE56 4.3 32.7 1.0 O B:ILE53 4.4 35.7 1.0 CB B:ILE53 4.4 44.2 1.0 CG1 B:ILE53 4.4 37.3 1.0 CE1 B:TYR32 4.5 24.5 1.0 CD1 B:3CT57 4.6 19.7 1.0 CG B:PHE56 4.6 41.2 1.0 CA B:ILE53 4.7 41.4 1.0 CD2 B:TYR32 4.8 28.1 1.0 CB B:PHE56 4.8 40.4 1.0 CD1 B:ILE47 4.8 33.9 1.0 CD1 B:ILE53 5.0 45.5 1.0 C B:ILE53 5.0 45.6 1.0

Y.Wu, S.G.Boxer. A Critical Test of the Electrostatic Contribution to Catalysis with Noncanonical Amino Acids in Ketosteroid Isomerase. J.Am.Chem.Soc. V. 138 11890 2016.
ISSN: ESSN 1520-5126
PubMed: 27545569
DOI: 10.1021/JACS.6B06843