Fluorine in PDB 5ewy: Scabin Toxin From Streptomyces Scabies in Complex with Inhibitor P6E

All present enzymatic activity of Scabin Toxin From Streptomyces Scabies in Complex with Inhibitor P6E:
2.4.2.31;

The structure of Scabin Toxin From Streptomyces Scabies in Complex with Inhibitor P6E, PDB code: 5ewy was solved by R.Ravulapalli, B.Lyons, A.R.Merrill, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.89 / 1.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.170, 60.530, 37.940, 90.00, 100.25, 90.00
R / Rfree (%)	15.3 / 16.6

The binding sites of Fluorine atom in the Scabin Toxin From Streptomyces Scabies in Complex with Inhibitor P6E (pdb code 5ewy). 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 Scabin Toxin From Streptomyces Scabies in Complex with Inhibitor P6E, PDB code: 5ewy:

Fluorine binding site 1 out of 1 in the Scabin Toxin From Streptomyces Scabies in Complex with Inhibitor P6E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Scabin Toxin From Streptomyces Scabies in Complex with Inhibitor P6E within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:21.5 occ:1.00 F20 A:5TQ301 0.0 21.5 1.0 C02 A:5TQ301 1.3 19.6 1.0 C01 A:5TQ301 2.3 19.6 1.0 C03 A:5TQ301 2.4 21.1 1.0 H011 A:5TQ301 2.6 23.5 1.0 H031 A:5TQ301 2.6 25.4 1.0 HB2 A:GLU160 2.7 21.2 1.0 HB3 A:GLN158 2.7 25.7 1.0 HG3 A:GLU160 2.7 24.5 1.0 HB A:THR119 2.8 16.2 1.0 HA A:GLU160 3.0 19.2 1.0 O A:THR118 3.2 15.7 1.0 CB A:GLU160 3.3 17.7 1.0 CG A:GLU160 3.4 20.4 1.0 O A:GLN158 3.4 16.9 1.0 HD21 A:LEU124 3.5 19.3 1.0 HD22 A:LEU124 3.5 19.3 1.0 CA A:GLU160 3.5 16.0 1.0 C06 A:5TQ301 3.6 19.4 1.0 C04 A:5TQ301 3.6 22.4 1.0 CB A:GLN158 3.6 21.4 1.0 HD23 A:LEU124 3.7 19.3 1.0 CB A:THR119 3.7 13.5 1.0 CD2 A:LEU124 3.8 16.1 1.0 HB2 A:GLN158 3.8 25.7 1.0 HB3 A:SER117 3.9 24.2 1.0 CD A:GLU160 3.9 28.4 1.0 HA A:THR119 3.9 16.0 1.0 C A:THR118 3.9 14.0 1.0 OE1 A:GLU160 4.0 24.8 1.0 HG1 A:THR119 4.1 18.9 1.0 C05 A:5TQ301 4.1 20.4 1.0 C A:GLN158 4.1 18.7 1.0 HB3 A:GLU160 4.2 21.2 1.0 N A:GLU160 4.2 17.7 1.0 HG2 A:GLU160 4.2 24.5 1.0 CA A:THR119 4.2 13.4 1.0 CD A:GLN158 4.2 29.5 1.0 OE1 A:GLN158 4.3 33.2 1.0 OG1 A:THR119 4.3 15.8 1.0 N A:THR119 4.4 14.4 1.0 H041 A:5TQ301 4.4 26.9 1.0 CA A:GLN158 4.5 19.8 1.0 CG A:GLN158 4.5 26.0 1.0 H A:GLU160 4.5 21.3 1.0 H A:VAL161 4.5 21.2 1.0 NE2 A:GLN158 4.6 44.0 1.0 HG22 A:THR119 4.7 19.4 1.0 HA A:GLN158 4.7 23.8 1.0 C A:VAL159 4.7 18.1 1.0 CG2 A:THR119 4.7 16.1 1.0 H A:THR118 4.7 19.7 1.0 OE2 A:GLU160 4.7 29.2 1.0 HG2 A:GLN158 4.7 31.1 1.0 HG21 A:THR119 4.8 19.4 1.0 N A:THR118 4.8 16.4 1.0 HE22 A:GLN158 4.8 52.9 1.0 C07 A:5TQ301 4.8 19.4 1.0 CB A:SER117 4.8 20.2 1.0 C A:GLU160 4.8 16.6 1.0 HE21 A:GLN158 4.8 52.9 1.0 CA A:THR118 4.9 15.4 1.0 O A:VAL159 4.9 16.8 1.0 HZ2 A:TRP128 4.9 42.7 1.0 HE1 A:TRP128 4.9 36.1 1.0 O A:HOH505 4.9 25.1 1.0 HA A:THR118 5.0 18.5 1.0 N A:VAL161 5.0 17.7 1.0

B.Lyons, R.Ravulapalli, J.Lanoue, M.R.Lugo, D.Dutta, S.Carlin, A.R.Merrill. Scabin, A Novel Dna-Acting Adp-Ribosyltransferase From Streptomyces Scabies. J.Biol.Chem. V. 291 11198 2016.
ISSN: ESSN 1083-351X
PubMed: 27002155
DOI: 10.1074/JBC.M115.707653