Fluorine in PDB 2inx: Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 2,6-Difluorophenol

All present enzymatic activity of Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 2,6-Difluorophenol:
5.3.3.1;

The structure of Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 2,6-Difluorophenol, PDB code: 2inx was solved by J.M.Martinez Caaveiro, B.Pybus, D.Ringe, G.A.Petsko, P.Sigala, D.Kraut, D.Herschlag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.40 / 1.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	35.114, 94.887, 72.424, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23.4

The binding sites of Fluorine atom in the Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 2,6-Difluorophenol (pdb code 2inx). 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 2,6-Difluorophenol, PDB code: 2inx:
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 2,6-Difluorophenol


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 2,6-Difluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F132 b:33.1 occ:1.00 F1 A:FFP132 0.0 33.1 1.0 C6 A:FFP132 1.3 28.4 1.0 C1 A:FFP132 2.3 25.8 1.0 C5 A:FFP132 2.4 31.2 1.0 O A:FFP132 2.7 23.0 1.0 OH A:TYR16 2.9 18.9 1.0 CG2 A:VAL20 3.2 19.0 1.0 CG1 A:VAL20 3.4 19.9 1.0 C2 A:FFP132 3.6 26.9 1.0 C4 A:FFP132 3.6 29.1 1.0 CZ A:TYR16 3.7 16.3 1.0 CE2 A:TYR16 3.8 17.2 1.0 CB A:VAL20 3.9 20.5 1.0 CE1 A:TYR57 4.0 17.4 1.0 C3 A:FFP132 4.1 30.8 1.0 CE2 A:PHE86 4.3 17.5 1.0 CZ A:PHE86 4.5 16.8 1.0 OH A:TYR57 4.7 18.0 1.0 F2 A:FFP132 4.7 34.7 1.0 CD1 A:TYR57 4.8 20.2 1.0 CE1 A:TYR16 4.8 15.4 1.0 CZ A:TYR57 4.9 16.9 1.0 OD2 A:ASP103 4.9 16.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Ketosteroid Isomerase D40N From Pseudomonas Putida (Pksi) with Bound 2,6-Difluorophenol


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 2,6-Difluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F132 b:34.7 occ:1.00 F2 A:FFP132 0.0 34.7 1.0 C2 A:FFP132 1.3 26.9 1.0 C3 A:FFP132 2.3 30.8 1.0 C1 A:FFP132 2.3 25.8 1.0 ND2 A:ASN40 2.7 28.1 1.0 O A:FFP132 2.8 23.0 1.0 CB A:ALA118 2.9 17.2 1.0 OD1 A:ASP103 3.2 16.2 1.0 CG A:ASN40 3.5 24.6 1.0 C4 A:FFP132 3.5 29.1 1.0 C6 A:FFP132 3.6 28.4 1.0 CG1 A:VAL101 3.6 15.3 1.0 OD1 A:ASN40 3.7 25.1 1.0 C5 A:FFP132 4.0 31.2 1.0 CG A:ASP103 4.0 14.0 1.0 CZ A:PHE86 4.1 16.8 1.0 OD2 A:ASP103 4.1 16.4 1.0 CA A:ALA118 4.2 15.5 1.0 CE A:MET116 4.2 27.4 1.0 NE1 A:TRP120 4.4 19.9 1.0 CD1 A:TRP120 4.5 21.0 1.0 CB A:ASN40 4.6 23.5 1.0 CB A:VAL101 4.7 14.8 1.0 F1 A:FFP132 4.7 33.1 1.0 CG2 A:VAL101 4.7 19.9 1.0 CE2 A:PHE86 4.8 17.5 1.0 SD A:MET116 4.8 27.6 1.0

P.A.Sigala, D.A.Kraut, J.M.Caaveiro, B.Pybus, E.A.Ruben, D.Ringe, G.A.Petsko, D.Herschlag. Testing Geometrical Discrimination Within An Enzyme Active Site: Constrained Hydrogen Bonding in the Ketosteroid Isomerase Oxyanion Hole. J.Am.Chem.Soc. V. 130 13696 2008.
ISSN: ISSN 0002-7863
PubMed: 18808119
DOI: 10.1021/JA803928M