Fluorine in PDB 3vgn: Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 3-Fluoro-4-Nitrophenol

All present enzymatic activity of Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 3-Fluoro-4-Nitrophenol:
5.3.3.1;

The structure of Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 3-Fluoro-4-Nitrophenol, PDB code: 3vgn was solved by J.M.M.Caaveiro, B.Pybus, D.Ringe, G.A.Petsko, P.A.Sigala, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.25 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.483, 72.315, 95.282, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 21.8

The binding sites of Fluorine atom in the Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 3-Fluoro-4-Nitrophenol (pdb code 3vgn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 3-Fluoro-4-Nitrophenol, PDB code: 3vgn:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 3-Fluoro-4-Nitrophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 3-Fluoro-4-Nitrophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F140 b:24.1 occ:1.00 F A:FNN140 0.0 24.1 1.0 C3 A:FNN140 1.3 19.3 1.0 C2 A:FNN140 2.3 19.1 1.0 C4 A:FNN140 2.4 21.6 1.0 O2 A:FNN140 2.6 24.6 1.0 N A:FNN140 2.8 23.3 1.0 C1 A:FNN140 3.6 14.9 1.0 C5 A:FNN140 3.7 18.5 1.0 CG2 A:VAL88 3.7 18.4 1.0 CG1 A:VAL88 4.0 21.1 1.0 C6 A:FNN140 4.1 16.6 1.0 O1 A:FNN140 4.2 25.5 1.0 CG1 A:VAL20 4.3 14.6 1.0 CB A:VAL88 4.4 17.6 1.0 O A:FNN140 4.7 13.0 1.0 CE2 A:PHE86 5.0 13.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 3-Fluoro-4-Nitrophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 3-Fluoro-4-Nitrophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:F140 b:35.0 occ:1.00 F B:FNN140 0.0 35.0 1.0 C3 B:FNN140 1.3 24.6 1.0 C2 B:FNN140 2.3 24.3 1.0 C4 B:FNN140 2.4 25.9 1.0 O2 B:FNN140 2.6 33.9 1.0 N B:FNN140 2.8 33.2 1.0 C1 B:FNN140 3.6 15.1 1.0 C5 B:FNN140 3.6 24.3 1.0 CG2 B:VAL88 3.8 21.0 1.0 C6 B:FNN140 4.1 17.9 1.0 CG1 B:VAL20 4.1 17.8 1.0 CG1 B:VAL88 4.1 23.4 1.0 O1 B:FNN140 4.2 31.0 1.0 CB B:VAL88 4.5 22.5 1.0 O B:FNN140 4.6 15.4 1.0 CD2 B:LEU61 4.8 28.1 1.0 CE2 B:PHE86 5.0 13.8 1.0

P.A.Sigala, A.T.Fafarman, J.P.Schwans, S.D.Fried, T.D.Fenn, J.M.M.Caaveiro, B.Pybus, D.Ringe, G.A.Petsko, S.G.Boxer, D.Herschlag. Quantitative Dissection of Hydrogen Bond-Mediated Proton Transfer in the Ketosteroid Isomerase Active Site Proc.Natl.Acad.Sci.Usa V. 110 E2552 2013.
ISSN: ISSN 0027-8424
PubMed: 23798390
DOI: 10.1073/PNAS.1302191110