Fluorine in PDB 6bpt: Crystal Structure of Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase

All present enzymatic activity of Crystal Structure of Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase:
1.13.11.20;

The structure of Crystal Structure of Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase, PDB code: 6bpt was solved by A.Liu, J.Li, I.Shin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.04 / 2.40
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	131.783, 131.783, 34.316, 90.00, 90.00, 120.00
R / Rfree (%)	15.6 / 20.2

The structure of Crystal Structure of Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase (pdb code 6bpt). 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 Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase, PDB code: 6bpt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase


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 Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:F157 b:32.5 occ:1.00 F1 A:F2Y157 0.0 32.5 1.0 CE1 A:F2Y157 1.3 22.0 1.0 CZ A:F2Y157 2.3 23.8 1.0 SG A:CYS93 2.3 18.9 0.3 CD1 A:F2Y157 2.4 19.1 1.0 OH A:F2Y157 2.7 29.8 1.0 CB A:CYS93 3.2 16.0 0.7 CB A:CYS93 3.3 16.1 0.3 O A:HOH491 3.3 15.6 1.0 O A:PHE94 3.4 16.1 1.0 CE2 A:F2Y157 3.6 32.4 1.0 CA A:CYS93 3.6 17.3 0.3 CA A:CYS93 3.6 17.3 0.7 CG A:F2Y157 3.6 20.6 1.0 N A:PHE94 3.7 18.1 1.0 C A:CYS93 3.7 19.8 1.0 ND1 A:HIS155 3.8 19.4 1.0 CB A:HIS155 3.8 19.0 1.0 O A:LEU156 3.9 14.7 1.0 SG A:CYS93 4.0 29.5 0.7 C A:PHE94 4.0 14.2 1.0 O A:HOH506 4.1 29.9 1.0 CD2 A:F2Y157 4.1 26.3 1.0 CG A:HIS155 4.2 19.6 1.0 N A:LEU156 4.3 14.8 1.0 C A:LEU156 4.3 16.9 1.0 CA A:HIS155 4.4 15.5 1.0 O A:CYS93 4.5 22.0 1.0 CA A:PHE94 4.5 11.4 1.0 C A:HIS155 4.6 18.5 1.0 F2 A:F2Y157 4.6 51.3 1.0 N A:LEU95 4.8 15.3 1.0 N A:F2Y157 4.8 14.7 1.0 O A:HOH420 4.9 28.5 1.0 CB A:F2Y157 4.9 19.7 1.0 CE1 A:HIS155 4.9 21.9 1.0 CB A:LEU95 4.9 17.7 1.0 CA A:F2Y157 4.9 17.3 1.0 CA A:LEU156 5.0 15.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase


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 Ferrous Form of the Uncrosslinked F2-TYR157 Human Cysteine Dioxygenase within 5.0Å range: probe atom residue distance (Å) B Occ A:F157 b:51.3 occ:1.00 F2 A:F2Y157 0.0 51.3 1.0 CE2 A:F2Y157 1.3 32.4 1.0 CZ A:F2Y157 2.3 23.8 1.0 CD2 A:F2Y157 2.4 26.3 1.0 OH A:F2Y157 2.7 29.8 1.0 NH2 A:ARG60 3.2 23.5 0.6 O A:HOH445 3.2 42.2 1.0 CE A:MET179 3.3 46.3 1.0 O A:HOH420 3.4 28.5 1.0 CE1 A:F2Y157 3.6 22.0 1.0 CG A:F2Y157 3.6 20.6 1.0 CZ A:PHE161 4.0 19.4 1.0 CD1 A:F2Y157 4.1 19.1 1.0 SD A:MET73 4.2 34.4 1.0 NH1 A:ARG60 4.2 23.2 0.4 CZ A:ARG60 4.3 32.1 0.6 O A:HOH426 4.4 31.8 1.0 CE2 A:PHE161 4.5 25.1 1.0 NE A:ARG60 4.6 29.3 0.4 CE1 A:PHE161 4.6 18.4 1.0 F1 A:F2Y157 4.6 32.5 1.0 SD A:MET179 4.7 75.2 1.0 CE A:MET73 4.8 25.1 1.0 CZ A:ARG60 4.9 31.2 0.4 NH1 A:ARG60 4.9 37.0 0.6 ND1 A:HIS155 4.9 19.4 1.0 CB A:F2Y157 4.9 19.7 1.0

J.Li, W.P.Griffith, I.Davis, I.Shin, J.Wang, F.Li, Y.Wang, D.J.Wherritt, A.Liu. Cleavage of A Carbon-Fluorine Bond By An Engineered Cysteine Dioxygenase. Nat. Chem. Biol. V. 14 853 2018.
ISSN: ESSN 1552-4469
PubMed: 29942080
DOI: 10.1038/S41589-018-0085-5