Fluorine in PDB 3w8x: The Complex Structure of Encm with Trifluorotriketide

The structure of The Complex Structure of Encm with Trifluorotriketide, PDB code: 3w8x was solved by R.Teufel, A.Miyanaga, F.Stull, Q.Michaudel, G.Louie, J.P.Noel, P.S.Baran, B.Palfey, B.S.Moore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.52 / 1.82
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.246, 85.175, 79.363, 90.00, 99.47, 90.00
R / Rfree (%)	15.3 / 19.2

The binding sites of Fluorine atom in the The Complex Structure of Encm with Trifluorotriketide (pdb code 3w8x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the The Complex Structure of Encm with Trifluorotriketide, PDB code: 3w8x:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the The Complex Structure of Encm with Trifluorotriketide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Complex Structure of Encm with Trifluorotriketide within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:33.9 occ:0.72 F1 A:FTK601 0.0 33.9 0.7 C12 A:FTK601 1.3 31.2 0.7 F2 A:FTK601 1.9 39.5 0.7 F3 A:FTK601 1.9 34.0 0.7 C11 A:FTK601 2.5 21.6 0.7 O11 A:FTK601 3.2 28.1 0.7 C6 A:FAD600 3.4 13.6 1.0 CE A:MET80 3.5 29.9 1.0 C10 A:FTK601 3.7 23.2 0.7 C5X A:FAD600 3.7 13.1 1.0 C7 A:FAD600 3.7 14.9 1.0 N5 A:FAD600 4.1 11.6 1.0 C7M A:FAD600 4.2 16.8 1.0 OE2 A:GLU355 4.2 31.9 1.0 C9A A:FAD600 4.3 11.5 1.0 C8 A:FAD600 4.3 14.4 1.0 C9 A:FAD600 4.5 12.7 1.0 ND2 A:ASN383 4.7 25.8 1.0 C9 A:FTK601 4.8 24.9 0.7 OE1 A:GLU355 4.8 30.9 1.0 O9 A:FTK601 4.8 34.9 0.7 O A:HOH1005 4.8 44.5 1.0 CD A:GLU355 4.9 23.4 1.0 CE1 A:PHE419 4.9 15.1 1.0 N10 A:FAD600 5.0 10.5 1.0 SD A:MET80 5.0 27.7 1.0

Fluorine binding site 2 out of 6 in the The Complex Structure of Encm with Trifluorotriketide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Complex Structure of Encm with Trifluorotriketide within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:39.5 occ:0.72 F2 A:FTK601 0.0 39.5 0.7 C12 A:FTK601 1.3 31.2 0.7 F3 A:FTK601 1.8 34.0 0.7 F1 A:FTK601 1.9 33.9 0.7 C11 A:FTK601 2.4 21.6 0.7 C10 A:FTK601 2.9 23.2 0.7 OE1 A:GLU355 3.0 30.9 1.0 OE2 A:GLU355 3.1 31.9 1.0 ND2 A:ASN383 3.3 25.8 1.0 CD A:GLU355 3.4 23.4 1.0 O11 A:FTK601 3.6 28.1 0.7 O9 A:FTK601 3.6 34.9 0.7 C9 A:FTK601 3.7 24.9 0.7 CE1 A:PHE419 4.2 15.1 1.0 CZ A:PHE419 4.2 14.3 1.0 CE A:MET80 4.3 29.9 1.0 CG A:ASN383 4.5 23.3 1.0 N5 A:FAD600 4.8 11.6 1.0 C5X A:FAD600 4.8 13.1 1.0 CD1 A:PHE419 4.8 14.1 1.0 CE2 A:PHE419 4.9 15.0 1.0 C6 A:FAD600 4.9 13.6 1.0 CG A:GLU355 4.9 20.4 1.0 CB A:ALA385 5.0 11.9 1.0

Fluorine binding site 3 out of 6 in the The Complex Structure of Encm with Trifluorotriketide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Complex Structure of Encm with Trifluorotriketide within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:34.0 occ:0.72 F3 A:FTK601 0.0 34.0 0.7 C12 A:FTK601 1.3 31.2 0.7 F2 A:FTK601 1.8 39.5 0.7 F1 A:FTK601 1.9 33.9 0.7 OE2 A:GLU355 2.4 31.9 1.0 C11 A:FTK601 2.5 21.6 0.7 O11 A:FTK601 3.3 28.1 0.7 CD A:GLU355 3.3 23.4 1.0 OE1 A:GLU355 3.5 30.9 1.0 C10 A:FTK601 3.5 23.2 0.7 O9 A:FTK601 3.6 34.9 0.7 C9 A:FTK601 4.0 24.9 0.7 OE1 A:GLN353 4.3 32.7 1.0 ND2 A:ASN383 4.5 25.8 1.0 CG A:GLU355 4.7 20.4 1.0 O A:HOH1005 4.7 44.5 1.0 CB A:ALA385 4.7 11.9 1.0 CE2 A:PHE313 4.8 29.8 1.0 C6 A:FAD600 4.8 13.6 1.0

Fluorine binding site 4 out of 6 in the The Complex Structure of Encm with Trifluorotriketide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Complex Structure of Encm with Trifluorotriketide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:35.6 occ:0.71 F1 B:FTK601 0.0 35.6 0.7 C12 B:FTK601 1.3 28.6 0.7 F3 B:FTK601 1.9 35.5 0.7 F2 B:FTK601 1.9 36.7 0.7 C11 B:FTK601 2.5 24.2 0.7 C10 B:FTK601 3.2 23.6 0.7 CE B:MET80 3.3 28.3 1.0 C5X B:FAD600 3.5 13.3 1.0 O11 B:FTK601 3.5 34.1 0.7 C6 B:FAD600 3.6 13.7 1.0 N5 B:FAD600 3.7 13.2 1.0 CE1 B:PHE419 3.8 16.6 1.0 C9A B:FAD600 3.9 12.0 1.0 C7 B:FAD600 4.1 16.3 1.0 C9 B:FTK601 4.2 26.2 0.7 ND2 B:ASN383 4.2 28.3 1.0 CZ B:PHE419 4.2 17.1 1.0 OE2 B:GLU355 4.3 29.7 1.0 C4X B:FAD600 4.3 11.9 1.0 N10 B:FAD600 4.4 11.4 1.0 OE1 B:GLU355 4.4 33.9 1.0 C9 B:FAD600 4.4 12.3 1.0 C8 B:FAD600 4.5 15.2 1.0 CD1 B:PHE419 4.5 17.2 1.0 C8 B:FTK601 4.7 24.5 0.7 CD B:GLU355 4.8 29.6 1.0 C10 B:FAD600 4.8 11.6 1.0 SD B:MET80 4.8 28.6 1.0 C7M B:FAD600 4.9 18.2 1.0

Fluorine binding site 5 out of 6 in the The Complex Structure of Encm with Trifluorotriketide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Complex Structure of Encm with Trifluorotriketide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:36.7 occ:0.71 F2 B:FTK601 0.0 36.7 0.7 C12 B:FTK601 1.3 28.6 0.7 F3 B:FTK601 1.9 35.5 0.7 F1 B:FTK601 1.9 35.6 0.7 C11 B:FTK601 2.4 24.2 0.7 OE2 B:GLU355 2.4 29.7 1.0 OE1 B:GLU355 3.0 33.9 1.0 CD B:GLU355 3.1 29.6 1.0 C10 B:FTK601 3.2 23.6 0.7 ND2 B:ASN383 3.2 28.3 1.0 O11 B:FTK601 3.3 34.1 0.7 C9 B:FTK601 3.5 26.2 0.7 CZ B:PHE419 3.8 17.1 1.0 C8 B:FTK601 3.9 24.5 0.7 O9 B:FTK601 4.1 32.6 0.7 CE1 B:PHE419 4.1 16.6 1.0 CG B:ASN383 4.4 23.5 1.0 CE2 B:PHE419 4.4 17.1 1.0 CG B:GLU355 4.6 22.3 1.0 CB B:ASN383 4.7 18.7 1.0 CE B:MET80 4.8 28.3 1.0 CD1 B:PHE419 4.8 17.2 1.0 N5 B:FAD600 4.9 13.2 1.0

Fluorine binding site 6 out of 6 in the The Complex Structure of Encm with Trifluorotriketide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Complex Structure of Encm with Trifluorotriketide within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:35.5 occ:0.71 F3 B:FTK601 0.0 35.5 0.7 C12 B:FTK601 1.3 28.6 0.7 F1 B:FTK601 1.9 35.6 0.7 F2 B:FTK601 1.9 36.7 0.7 C11 B:FTK601 2.4 24.2 0.7 O11 B:FTK601 2.8 34.1 0.7 OE1 B:GLU355 2.8 33.9 1.0 OE2 B:GLU355 3.5 29.7 1.0 CD B:GLU355 3.6 29.6 1.0 C10 B:FTK601 3.8 23.6 0.7 ND2 B:ASN383 3.8 28.3 1.0 CE B:MET80 4.2 28.3 1.0 CB B:ALA385 4.3 14.3 1.0 O B:HOH752 4.4 44.8 1.0 C9 B:FTK601 4.6 26.2 0.7 C6 B:FAD600 4.7 13.7 1.0

R.Teufel, A.Miyanaga, Q.Michaudel, F.Stull, G.Louie, J.P.Noel, P.S.Baran, B.Palfey, B.S.Moore. Flavin-Mediated Dual Oxidation Controls An Enzymatic Favorskii-Type Rearrangement. Nature V. 503 552 2013.
ISSN: ISSN 0028-0836
PubMed: 24162851
DOI: 10.1038/NATURE12643