Fluorine in PDB 6czi: Structure of A Redesigned Beta Barrel, MFAP1, Bound to Dfhbi

The structure of Structure of A Redesigned Beta Barrel, MFAP1, Bound to Dfhbi, PDB code: 6czi 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)	31.56 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.142, 47.930, 52.843, 90.00, 91.49, 90.00
R / Rfree (%)	18.1 / 21.8

The binding sites of Fluorine atom in the Structure of A Redesigned Beta Barrel, MFAP1, Bound to Dfhbi (pdb code 6czi). 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, MFAP1, Bound to Dfhbi, PDB code: 6czi:
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, MFAP1, 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, MFAP1, Bound to Dfhbi within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:23.6 occ:1.00 F1 A:38E201 0.0 23.6 1.0 C2 A:38E201 1.3 23.3 1.0 C1 A:38E201 2.3 23.3 1.0 C3 A:38E201 2.4 22.9 1.0 H1 A:38E201 2.5 27.0 1.0 H2 A:38E201 2.6 27.3 1.0 O1 A:38E201 2.7 22.6 1.0 ND2 A:ASN18 3.3 25.8 1.0 C A:38E201 3.6 22.6 1.0 C4 A:38E201 3.6 21.9 1.0 CD1 A:ILE46 3.8 22.8 1.0 OG A:SER24 3.9 22.0 1.0 CD1 A:LEU104 3.9 24.6 1.0 CB A:SER24 3.9 22.4 1.0 CG2 A:ILE46 4.0 23.4 1.0 CG A:ASN18 4.0 26.9 1.0 CG1 A:ILE46 4.1 22.6 1.0 CB A:ASN18 4.1 26.4 1.0 C5 A:38E201 4.1 23.4 1.0 F A:38E201 4.7 23.6 1.0 CB A:ILE46 4.7 23.6 1.0 O A:HOH309 4.8 24.6 1.0 N A:SER24 4.8 23.2 1.0 N A:ASN18 4.8 26.9 1.0 C6 A:38E201 4.9 20.6 1.0 C A:THR23 4.9 23.9 1.0 CB A:MET16 4.9 25.5 1.0 N A:38E201 4.9 21.2 1.0 CA A:SER24 5.0 23.7 1.0

Fluorine binding site 2 out of 4 in the Structure of A Redesigned Beta Barrel, MFAP1, 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, MFAP1, Bound to Dfhbi within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:23.6 occ:1.00 F A:38E201 0.0 23.6 1.0 C A:38E201 1.3 22.6 1.0 C1 A:38E201 2.3 23.3 1.0 C5 A:38E201 2.4 23.4 1.0 H3 A:38E201 2.5 27.9 1.0 O1 A:38E201 2.7 22.6 1.0 H1 A:38E201 3.4 27.0 1.0 CD1 A:ILE78 3.5 26.8 1.0 O A:HOH309 3.6 24.6 1.0 C2 A:38E201 3.6 23.3 1.0 C4 A:38E201 3.6 21.9 1.0 CG2 A:THR98 3.8 28.6 1.0 CD2 A:LEU104 4.0 23.9 1.0 CD1 A:LEU75 4.0 23.7 1.0 C3 A:38E201 4.1 22.9 1.0 CG1 A:ILE78 4.6 26.5 1.0 F1 A:38E201 4.7 23.6 1.0 C6 A:38E201 4.8 20.6 1.0 H4 A:38E201 4.8 24.5 1.0 CB A:THR98 4.9 29.4 1.0 CD1 A:LEU104 5.0 24.6 1.0

Fluorine binding site 3 out of 4 in the Structure of A Redesigned Beta Barrel, MFAP1, 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, MFAP1, Bound to Dfhbi within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:24.7 occ:1.00 F1 B:38E201 0.0 24.7 1.0 C2 B:38E201 1.3 24.9 1.0 C1 B:38E201 2.3 25.6 1.0 C3 B:38E201 2.4 23.8 1.0 H1 B:38E201 2.4 29.8 1.0 H2 B:38E201 2.6 28.3 1.0 O1 B:38E201 2.8 24.9 1.0 ND2 B:ASN18 3.3 27.2 1.0 C B:38E201 3.6 24.9 1.0 C4 B:38E201 3.6 23.4 1.0 CD1 B:ILE46 3.8 24.5 1.0 CB B:SER24 3.9 23.1 1.0 CG1 B:ILE46 3.9 23.9 1.0 OG B:SER24 3.9 23.7 1.0 CD1 B:LEU104 4.0 27.5 1.0 CG2 B:ILE46 4.0 24.1 1.0 CG B:ASN18 4.1 29.2 1.0 C5 B:38E201 4.1 24.4 1.0 CB B:ASN18 4.1 28.9 1.0 CB B:ILE46 4.6 24.6 1.0 O B:HOH304 4.6 26.7 1.0 F B:38E201 4.7 24.3 1.0 N B:SER24 4.8 22.8 1.0 C B:THR23 4.8 24.9 1.0 N B:ASN18 4.8 27.7 1.0 C6 B:38E201 4.9 23.0 1.0 CA B:SER24 4.9 24.4 1.0 O B:THR23 4.9 24.8 1.0 CB B:MET16 4.9 26.2 1.0 N B:38E201 5.0 22.9 1.0

Fluorine binding site 4 out of 4 in the Structure of A Redesigned Beta Barrel, MFAP1, 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, MFAP1, Bound to Dfhbi within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:24.3 occ:1.00 F B:38E201 0.0 24.3 1.0 C B:38E201 1.3 24.9 1.0 C5 B:38E201 2.3 24.4 1.0 C1 B:38E201 2.3 25.6 1.0 H3 B:38E201 2.5 29.1 1.0 O1 B:38E201 2.7 24.9 1.0 H1 B:38E201 3.5 29.8 1.0 O B:HOH318 3.6 31.0 1.0 O B:HOH329 3.6 43.1 1.0 C2 B:38E201 3.6 24.9 1.0 C4 B:38E201 3.6 23.4 1.0 CD1 B:ILE78 3.7 31.3 1.0 CD1 B:LEU75 3.8 25.2 1.0 O B:HOH304 3.8 26.7 1.0 CG2 B:THR98 3.9 34.0 1.0 C3 B:38E201 4.1 23.8 1.0 CD2 B:LEU104 4.2 27.1 1.0 O B:HOH330 4.3 36.3 1.0 F1 B:38E201 4.7 24.7 1.0 H4 B:38E201 4.7 27.5 1.0 C6 B:38E201 4.7 23.0 1.0 CD1 B:LEU104 4.8 27.5 1.0 CG1 B:ILE78 4.8 30.7 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