Fluorine in PDB 3cpo: Crystal Structure of Ketosteroid Isomerase D40N with Bound 2- Fluorophenol

All present enzymatic activity of Crystal Structure of Ketosteroid Isomerase D40N with Bound 2- Fluorophenol:
5.3.3.1;

The structure of Crystal Structure of Ketosteroid Isomerase D40N with Bound 2- Fluorophenol, PDB code: 3cpo was solved by J.M.M.Caaveiro, B.Pybus, D.Ringe, G.Petsko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.19 / 1.24
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	35.347, 95.013, 72.376, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20

The binding sites of Fluorine atom in the Crystal Structure of Ketosteroid Isomerase D40N with Bound 2- Fluorophenol (pdb code 3cpo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Ketosteroid Isomerase D40N with Bound 2- Fluorophenol, PDB code: 3cpo:

Fluorine binding site 1 out of 1 in the Crystal Structure of Ketosteroid Isomerase D40N with Bound 2- Fluorophenol


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 with Bound 2- Fluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F132 b:24.2 occ:0.60 F A:FP2132 0.0 24.2 0.6 C2 A:FP2132 1.3 19.2 0.6 C3 A:FP2132 2.3 22.1 0.6 C1 A:FP2132 2.3 14.7 0.6 O A:HOH159 2.7 15.6 0.4 O A:FP2132 2.9 16.6 0.6 OH A:TYR16 2.9 13.9 1.0 CG2 A:VAL20 3.5 16.8 1.0 C6 A:FP2132 3.6 17.3 0.6 CG1 A:VAL20 3.6 18.2 1.0 C4 A:FP2132 3.6 19.8 0.6 CE1 A:TYR57 3.7 15.0 1.0 CZ A:TYR16 3.8 12.8 1.0 C5 A:FP2132 4.1 19.2 0.6 CE2 A:TYR16 4.1 12.9 1.0 CB A:VAL20 4.1 15.4 1.0 OH A:TYR57 4.4 14.4 1.0 O A:HOH159 4.4 18.9 0.6 CZ A:TYR57 4.6 13.9 1.0 CD1 A:TYR57 4.6 17.0 1.0 CE2 A:PHE86 4.6 14.9 1.0 CZ A:PHE86 4.8 14.7 1.0 CE1 A:TYR16 4.9 13.0 1.0

P.A.Sigala, D.A.Kraut, J.M.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