Fluorine in PDB 5nsa: Beta Domain of Human Transcobalamin Bound to Co-Beta-[2-(2,4- Difluorophenyl)Ethinyl]Cobalamin

The structure of Beta Domain of Human Transcobalamin Bound to Co-Beta-[2-(2,4- Difluorophenyl)Ethinyl]Cobalamin, PDB code: 5nsa was solved by J.S.Bloch, M.Ruetz, B.Krautler, K.P.Locher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.85 / 1.27
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	61.721, 62.298, 33.762, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 17.9

The structure of Beta Domain of Human Transcobalamin Bound to Co-Beta-[2-(2,4- Difluorophenyl)Ethinyl]Cobalamin also contains other interesting chemical elements:

Cobalt	(Co)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the Beta Domain of Human Transcobalamin Bound to Co-Beta-[2-(2,4- Difluorophenyl)Ethinyl]Cobalamin (pdb code 5nsa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Beta Domain of Human Transcobalamin Bound to Co-Beta-[2-(2,4- Difluorophenyl)Ethinyl]Cobalamin, PDB code: 5nsa:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Beta Domain of Human Transcobalamin Bound to Co-Beta-[2-(2,4- Difluorophenyl)Ethinyl]Cobalamin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Beta Domain of Human Transcobalamin Bound to Co-Beta-[2-(2,4- Difluorophenyl)Ethinyl]Cobalamin within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:22.1 occ:1.00 FAE A:8FS502 0.0 22.1 1.0 CAF A:8FS502 1.4 20.9 1.0 CAB A:8FS502 2.4 21.0 1.0 CAG A:8FS502 2.4 19.6 1.0 H261 A:B12501 2.5 20.2 1.0 H1 A:8FS502 2.6 25.3 1.0 CAJ A:8FS502 2.8 20.8 1.0 H543 A:B12501 2.8 19.4 1.0 H262 A:B12501 3.1 20.2 1.0 C26 A:B12501 3.3 16.8 1.0 CAI A:8FS502 3.5 21.9 1.0 O A:HOH731 3.5 16.4 1.0 CAC A:8FS502 3.7 22.4 1.0 CAH A:8FS502 3.7 20.3 1.0 C54 A:B12501 3.9 16.1 1.0 C27 A:B12501 3.9 19.7 1.0 O28 A:B12501 4.0 20.5 1.0 CAD A:8FS502 4.2 22.7 1.0 C19 A:B12501 4.2 16.9 1.0 H542 A:B12501 4.2 19.4 1.0 H601 A:B12501 4.3 24.1 1.0 H602 A:B12501 4.3 24.1 1.0 H541 A:B12501 4.3 19.4 1.0 N24 A:B12501 4.4 13.9 1.0 H3 A:8FS502 4.4 24.4 1.0 C2 A:B12501 4.5 15.9 1.0 C60 A:B12501 4.6 20.0 1.0 C1 A:B12501 4.7 14.5 1.0 C18 A:B12501 4.7 15.8 1.0 N21 A:B12501 4.7 13.5 1.0 C17 A:B12501 4.8 14.4 1.0 FAA A:8FS502 4.8 25.4 1.0 C16 A:B12501 4.8 13.4 1.0 N29 A:B12501 4.9 21.3 1.0

Fluorine binding site 2 out of 2 in the Beta Domain of Human Transcobalamin Bound to Co-Beta-[2-(2,4- Difluorophenyl)Ethinyl]Cobalamin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Beta Domain of Human Transcobalamin Bound to Co-Beta-[2-(2,4- Difluorophenyl)Ethinyl]Cobalamin within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:25.4 occ:1.00 FAA A:8FS502 0.0 25.4 1.0 CAC A:8FS502 1.4 22.4 1.0 CAB A:8FS502 2.4 21.0 1.0 CAD A:8FS502 2.4 22.7 1.0 H1 A:8FS502 2.6 25.3 1.0 H2 A:8FS502 2.6 27.2 1.0 CAF A:8FS502 3.7 20.9 1.0 CAH A:8FS502 3.7 20.3 1.0 O A:HOH827 4.0 22.9 1.0 CAG A:8FS502 4.2 19.6 1.0 H3 A:8FS502 4.5 24.4 1.0 O A:HOH770 4.8 22.2 1.0 FAE A:8FS502 4.8 22.1 1.0

J.S.Bloch, M.Ruetz, B.Krautler, K.P.Locher. Structure of the Human Transcobalamin Beta Domain in Four Distinct States. Plos One V. 12 84932 2017.
ISSN: ESSN 1932-6203
PubMed: 28910388
DOI: 10.1371/JOURNAL.PONE.0184932