Fluorine in PDB 5uos: Crystal Structure of Cblc (Mmachc) (1-238), A Human B12 Processing Enzyme, Complexed with An Antivitamin B12

The structure of Crystal Structure of Cblc (Mmachc) (1-238), A Human B12 Processing Enzyme, Complexed with An Antivitamin B12, PDB code: 5uos was solved by A.Shanmuganathan, A.Karasik, M.Ruetz, R.Banerjee, B.Krautler, M.Koutmos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	99.10 / 2.51
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.432, 114.432, 150.631, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 21.4

The structure of Crystal Structure of Cblc (Mmachc) (1-238), A Human B12 Processing Enzyme, Complexed with An Antivitamin B12 also contains other interesting chemical elements:

Cobalt	(Co)	1 atom
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Cblc (Mmachc) (1-238), A Human B12 Processing Enzyme, Complexed with An Antivitamin B12 (pdb code 5uos). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Cblc (Mmachc) (1-238), A Human B12 Processing Enzyme, Complexed with An Antivitamin B12, PDB code: 5uos:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Cblc (Mmachc) (1-238), A Human B12 Processing Enzyme, Complexed with An Antivitamin B12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Cblc (Mmachc) (1-238), A Human B12 Processing Enzyme, Complexed with An Antivitamin B12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:72.0 occ:1.00 FAE A:8FS302 0.0 72.0 1.0 CAF A:8FS302 1.4 67.8 1.0 CAB A:8FS302 2.4 66.3 1.0 CAG A:8FS302 2.4 71.6 1.0 H371 A:B12301 2.6 48.7 1.0 H10 A:B12301 2.8 57.3 1.0 CAJ A:8FS302 2.8 77.3 1.0 C10 A:B12301 3.2 57.3 1.0 CAI A:8FS302 3.5 82.5 1.0 H463 A:B12301 3.5 50.5 1.0 C37 A:B12301 3.6 48.7 1.0 CAC A:8FS302 3.7 71.3 1.0 CAH A:8FS302 3.7 66.9 1.0 C11 A:B12301 3.7 57.8 1.0 H462 A:B12301 3.7 50.5 1.0 H372 A:B12301 3.8 48.7 1.0 H401 A:B12301 3.8 54.1 1.0 HB22 A:GSH303 3.9 55.8 1.0 C9 A:B12301 3.9 54.5 1.0 O A:HOH470 3.9 59.2 1.0 C46 A:B12301 4.0 50.5 1.0 CAD A:8FS302 4.2 71.5 1.0 H8 A:B12301 4.2 54.5 1.0 N23 A:B12301 4.3 56.3 1.0 N40 A:B12301 4.3 54.1 1.0 C38 A:B12301 4.4 55.3 1.0 HB23 A:GSH303 4.4 55.8 1.0 C8 A:B12301 4.4 54.5 1.0 C7 A:B12301 4.5 51.8 1.0 C12 A:B12301 4.5 57.9 1.0 HSG A:GSH303 4.5 60.2 1.0 CB2 A:GSH303 4.6 55.8 1.0 N22 A:B12301 4.6 51.6 1.0 CO A:B12301 4.6 45.6 1.0 C6 A:B12301 4.6 49.8 1.0 FAA A:8FS302 4.8 79.0 1.0 H461 A:B12301 4.9 50.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Cblc (Mmachc) (1-238), A Human B12 Processing Enzyme, Complexed with An Antivitamin B12


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Cblc (Mmachc) (1-238), A Human B12 Processing Enzyme, Complexed with An Antivitamin B12 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:79.0 occ:1.00 FAA A:8FS302 0.0 79.0 1.0 CAC A:8FS302 1.4 71.3 1.0 CAB A:8FS302 2.4 66.3 1.0 CAD A:8FS302 2.4 71.5 1.0 HB12 A:GSH303 2.6 51.9 1.0 OE1 A:GSH303 3.2 54.8 1.0 CD1 A:GSH303 3.4 55.1 1.0 CB1 A:GSH303 3.4 51.9 1.0 CAF A:8FS302 3.7 67.8 1.0 HB13 A:GSH303 3.7 51.9 1.0 CAH A:8FS302 3.7 66.9 1.0 HB22 A:GSH303 3.7 55.8 1.0 CG1 A:GSH303 3.8 54.1 1.0 HG13 A:GSH303 3.8 54.1 1.0 O A:HOH423 3.9 50.4 1.0 N2 A:GSH303 3.9 55.3 1.0 CAG A:8FS302 4.2 71.6 1.0 HN12 A:GSH303 4.2 47.9 1.0 HN2 A:GSH303 4.3 55.3 1.0 HA2 A:GSH303 4.3 54.2 1.0 HH22 A:ARG230 4.3 53.9 1.0 HH12 A:ARG230 4.4 57.5 1.0 CA2 A:GSH303 4.5 54.2 1.0 CB2 A:GSH303 4.5 55.8 1.0 HG3 A:PRO227 4.6 72.4 1.0 CA1 A:GSH303 4.6 52.3 1.0 N1 A:GSH303 4.7 47.9 1.0 HG12 A:GSH303 4.7 54.1 1.0 FAE A:8FS302 4.8 72.0 1.0 HA1 A:GSH303 4.9 52.3 1.0 HB23 A:GSH303 4.9 55.8 1.0 NH2 A:ARG230 5.0 53.9 1.0

M.Ruetz, A.Shanmuganathan, C.Gherasim, A.Karasik, R.Salchner, C.Kieninger, K.Wurst, R.Banerjee, M.Koutmos, B.Krautler. Antivitamin B12 Inhibition of the Human B12 -Processing Enzyme Cblc: Crystal Structure of An Inactive Ternary Complex with Glutathione As the Cosubstrate. Angew. Chem. Int. Ed. Engl. V. 56 7387 2017.
ISSN: ESSN 1521-3773
PubMed: 28544088
DOI: 10.1002/ANIE.201701583