Fluorine in PDB 3i9o: Crystal Structure of Adp Ribosyl Cyclase Complexed with Ribo-2'F-Adp Ribose

All present enzymatic activity of Crystal Structure of Adp Ribosyl Cyclase Complexed with Ribo-2'F-Adp Ribose:
3.2.2.5;

The structure of Crystal Structure of Adp Ribosyl Cyclase Complexed with Ribo-2'F-Adp Ribose, PDB code: 3i9o was solved by R.Graeff, Q.Liu, I.A.Kriksunov, M.Kotaka, N.Oppenheimer, Q.Hao, H.C.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.40 / 3.00
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	56.726, 56.726, 360.333, 90.00, 90.00, 120.00
R / Rfree (%)	22.1 / 26.8

The binding sites of Fluorine atom in the Crystal Structure of Adp Ribosyl Cyclase Complexed with Ribo-2'F-Adp Ribose (pdb code 3i9o). 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 Adp Ribosyl Cyclase Complexed with Ribo-2'F-Adp Ribose, PDB code: 3i9o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Adp Ribosyl Cyclase Complexed with Ribo-2'F-Adp Ribose


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 Adp Ribosyl Cyclase Complexed with Ribo-2'F-Adp Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:60.3 occ:1.00 F2'N A:AVW301 0.0 60.3 1.0 C2'N A:AVW301 1.4 57.9 1.0 OE2 A:GLU179 2.3 46.6 1.0 C1'N A:AVW301 2.4 56.9 1.0 C3'N A:AVW301 2.4 57.1 1.0 O3'N A:AVW301 2.7 58.3 1.0 CD A:GLU179 3.2 46.8 1.0 O4'N A:AVW301 3.3 54.9 1.0 C4'N A:AVW301 3.5 53.8 1.0 OE1 A:GLU179 3.6 47.7 1.0 CE2 A:TYR147 3.8 43.7 1.0 CB A:LEU97 3.9 43.8 1.0 CD1 A:PHE76 4.0 43.2 1.0 NE1 A:TRP77 4.0 44.2 1.0 CD2 A:TYR147 4.0 44.1 1.0 CD2 A:LEU97 4.3 44.4 1.0 CD1 A:TRP77 4.3 44.6 1.0 CA A:PHE76 4.4 43.6 1.0 CG A:GLU179 4.4 45.2 1.0 O A:MET75 4.5 45.3 1.0 N A:LEU97 4.6 43.5 1.0 C5'N A:AVW301 4.6 49.7 1.0 CB A:PHE76 4.7 43.1 1.0 N A:TRP77 4.8 44.0 1.0 CG A:LEU97 4.8 43.8 1.0 CE1 A:PHE76 4.8 43.5 1.0 CG A:PHE76 4.8 43.3 1.0 CE2 A:TRP77 4.8 43.5 1.0 OG A:SER144 4.9 45.5 1.0 CA A:LEU97 4.9 43.7 1.0 CZ A:TYR147 4.9 44.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Adp Ribosyl Cyclase Complexed with Ribo-2'F-Adp Ribose


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 Adp Ribosyl Cyclase Complexed with Ribo-2'F-Adp Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:75.0 occ:1.00 F2'N B:AVW301 0.0 75.0 1.0 C2'N B:AVW301 1.4 74.1 1.0 C1'N B:AVW301 2.4 72.8 1.0 C3'N B:AVW301 2.5 74.3 1.0 O3'N B:AVW301 2.8 74.9 1.0 OE2 B:GLU179 2.9 46.7 1.0 O4'N B:AVW301 3.5 72.6 1.0 NE1 B:TRP77 3.6 43.7 1.0 CB B:LEU97 3.6 43.9 1.0 C4'N B:AVW301 3.6 73.0 1.0 CD B:GLU179 3.8 46.8 1.0 CD2 B:LEU97 4.0 44.6 1.0 CD1 B:TRP77 4.0 44.8 1.0 CE2 B:TYR147 4.1 43.7 1.0 OE1 B:GLU179 4.1 47.8 1.0 N B:LEU97 4.3 43.5 1.0 CD2 B:TYR147 4.3 44.4 1.0 CE2 B:TRP77 4.4 43.4 1.0 C2A B:AVW301 4.5 0.8 1.0 CG B:LEU97 4.5 43.9 1.0 C5'N B:AVW301 4.6 72.1 1.0 CA B:LEU97 4.6 43.7 1.0 CD1 B:PHE76 4.6 43.3 1.0 CA B:PHE76 4.6 43.5 1.0 N1A B:AVW301 4.7 0.6 1.0 O B:MET75 4.7 45.5 1.0 N B:TRP77 4.9 44.1 1.0 CZ2 B:TRP77 4.9 44.9 1.0 OE1 B:GLU98 4.9 47.5 1.0 CG B:TRP77 4.9 43.9 1.0 CZ B:TYR147 5.0 43.9 1.0

R.Graeff, Q.Liu, I.A.Kriksunov, M.Kotaka, N.Oppenheimer, Q.Hao, H.C.Lee. Mechanism of Cyclizing Nad to Cyclic Adp-Ribose By Adp-Ribosyl Cyclase and CD38 J.Biol.Chem. V. 284 27629 2009.
ISSN: ISSN 0021-9258
PubMed: 19640843
DOI: 10.1074/JBC.M109.030965