Fluorine in PDB 6czh: Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi

The structure of Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi, PDB code: 6czh was solved by L.A.Doyle, B.L.Stoddard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.02 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.061, 59.382, 72.836, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 24.2

The binding sites of Fluorine atom in the Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi (pdb code 6czh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi, PDB code: 6czh:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:18.8 occ:1.00 F1 A:38E201 0.0 18.8 1.0 C2 A:38E201 1.4 11.7 1.0 C1 A:38E201 2.4 15.6 1.0 C3 A:38E201 2.4 11.8 1.0 H2 A:38E201 2.6 14.2 1.0 O1 A:38E201 2.7 18.1 1.0 H1 A:38E201 2.8 21.8 1.0 ND2 A:ASN18 3.3 10.9 1.0 C A:38E201 3.6 13.6 1.0 C4 A:38E201 3.6 9.9 1.0 CD1 A:ILE46 3.9 15.2 1.0 CD1 A:LEU104 3.9 7.8 1.0 CG1 A:ILE46 3.9 11.0 1.0 OG A:SER24 3.9 15.9 1.0 CB A:SER24 4.0 11.8 1.0 CG2 A:ILE46 4.1 18.1 1.0 C5 A:38E201 4.1 11.2 1.0 CG A:ASN18 4.1 14.4 1.0 CB A:ASN18 4.3 12.4 1.0 CB A:ILE46 4.6 11.9 1.0 F A:38E201 4.7 19.5 1.0 O A:HOH305 4.7 36.9 1.0 C A:THR23 4.8 18.7 1.0 O A:THR23 4.9 13.4 1.0 N A:SER24 4.9 14.4 1.0 C6 A:38E201 4.9 12.7 1.0 N A:38E201 5.0 10.8 1.0

Fluorine binding site 2 out of 4 in the Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:19.5 occ:1.00 F A:38E201 0.0 19.5 1.0 C A:38E201 1.3 13.6 1.0 C5 A:38E201 2.4 11.2 1.0 C1 A:38E201 2.4 15.6 1.0 H3 A:38E201 2.5 13.4 1.0 O1 A:38E201 2.7 18.1 1.0 CD1 A:ILE78 2.8 35.4 1.0 H1 A:38E201 3.2 21.8 1.0 O A:HOH305 3.5 36.9 1.0 C2 A:38E201 3.6 11.7 1.0 C4 A:38E201 3.6 9.9 1.0 CG2 A:THR98 3.7 13.5 1.0 CD1 A:LEU75 4.0 15.8 1.0 C3 A:38E201 4.1 11.8 1.0 CG1 A:ILE78 4.1 30.3 1.0 O A:HOH329 4.1 27.7 1.0 CG2 A:VAL80 4.3 13.8 1.0 O A:HOH315 4.4 26.7 1.0 CD2 A:LEU104 4.5 11.6 1.0 CB A:THR98 4.6 21.2 1.0 F1 A:38E201 4.7 18.8 1.0 H4 A:38E201 4.8 15.3 1.0 C6 A:38E201 4.8 12.7 1.0

Fluorine binding site 3 out of 4 in the Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:19.5 occ:1.00 F1 B:38E201 0.0 19.5 1.0 C2 B:38E201 1.4 17.4 1.0 C1 B:38E201 2.4 19.5 1.0 C3 B:38E201 2.4 16.1 1.0 H1 B:38E201 2.6 20.2 1.0 H2 B:38E201 2.6 19.4 1.0 O1 B:38E201 2.7 16.8 1.0 ND2 B:ASN18 3.4 15.0 1.0 C B:38E201 3.6 15.1 1.0 C4 B:38E201 3.6 10.3 1.0 CD1 B:ILE46 3.7 16.0 1.0 CG1 B:ILE46 3.8 15.4 1.0 CG2 B:ILE46 3.9 11.0 1.0 CD1 B:LEU104 3.9 22.4 1.0 CB B:SER24 3.9 11.5 1.0 OG B:SER24 4.0 16.4 1.0 CG B:ASN18 4.1 14.9 1.0 CB B:ASN18 4.1 14.0 1.0 C5 B:38E201 4.1 12.3 1.0 CB B:ILE46 4.5 12.4 1.0 F B:38E201 4.7 20.0 1.0 N B:SER24 4.8 10.1 1.0 C B:THR23 4.8 10.8 1.0 O B:THR23 4.9 13.7 1.0 C6 B:38E201 4.9 9.5 1.0 CA B:SER24 5.0 11.1 1.0 O B:HOH324 5.0 28.2 1.0 N B:ASN18 5.0 15.9 1.0

Fluorine binding site 4 out of 4 in the Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of A Redesigned Beta Barrel, MFAP0, Bound to Dfhbi within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:20.0 occ:1.00 F B:38E201 0.0 20.0 1.0 C B:38E201 1.4 15.1 1.0 C5 B:38E201 2.4 12.3 1.0 C1 B:38E201 2.4 19.5 1.0 H3 B:38E201 2.5 14.8 1.0 O1 B:38E201 2.7 16.8 1.0 CD1 B:ILE78 3.3 29.9 1.0 H1 B:38E201 3.4 20.2 1.0 C4 B:38E201 3.6 10.3 1.0 C2 B:38E201 3.6 17.4 1.0 O B:HOH335 3.7 23.2 1.0 CD1 B:LEU75 3.8 12.8 1.0 O B:HOH324 3.8 28.2 1.0 CG2 B:THR98 3.9 21.9 1.0 O B:HOH343 4.1 25.5 1.0 O B:HOH357 4.1 37.5 1.0 C3 B:38E201 4.1 16.1 1.0 CD2 B:LEU104 4.3 16.2 1.0 CG1 B:ILE78 4.6 21.0 1.0 CG2 B:VAL80 4.6 16.7 1.0 CD1 B:LEU104 4.7 22.4 1.0 CB B:THR98 4.7 24.4 1.0 F1 B:38E201 4.7 19.5 1.0 H4 B:38E201 4.8 11.5 1.0 C6 B:38E201 4.8 9.5 1.0

J.Dou, A.A.Vorobieva, W.Sheffler, L.A.Doyle, H.Park, M.J.Bick, B.Mao, G.W.Foight, M.Y.Lee, L.A.Gagnon, L.Carter, B.Sankaran, S.Ovchinnikov, E.Marcos, P.S.Huang, J.C.Vaughan, B.L.Stoddard, D.Baker. De Novo Design of A Fluorescence-Activating Beta-Barrel. Nature V. 561 485 2018.
ISSN: ESSN 1476-4687
PubMed: 30209393
DOI: 10.1038/S41586-018-0509-0