Fluorine in PDB 3i9n: Crystal Structure of Human CD38 Complexed with An Analog Ribo-2'F-Adp Ribose

All present enzymatic activity of Crystal Structure of Human CD38 Complexed with An Analog Ribo-2'F-Adp Ribose:
3.2.2.5;

The structure of Crystal Structure of Human CD38 Complexed with An Analog Ribo-2'F-Adp Ribose, PDB code: 3i9n was solved by Q.Liu, R.Graeff, I.A.Kriksunov, H.Jiang, B.Zhang, N.Oppenheimer, H.Lin, B.V.L.Potter, H.C.Lee, Q.Hao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.45 / 2.01
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.977, 54.371, 64.258, 109.82, 90.92, 94.86
R / Rfree (%)	21.3 / 27.4

The binding sites of Fluorine atom in the Crystal Structure of Human CD38 Complexed with An Analog Ribo-2'F-Adp Ribose (pdb code 3i9n). 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 Human CD38 Complexed with An Analog Ribo-2'F-Adp Ribose, PDB code: 3i9n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human CD38 Complexed with An Analog 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 Human CD38 Complexed with An Analog Ribo-2'F-Adp Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.0 occ:1.00 F2'N A:AVW301 0.0 31.0 1.0 C2'N A:AVW301 1.4 26.0 1.0 C1'N A:AVW301 2.3 25.2 1.0 C3'N A:AVW301 2.4 25.2 1.0 O3'N A:AVW301 2.6 19.7 1.0 OE2 A:GLU226 2.8 35.5 1.0 O A:HOH9 3.1 23.0 1.0 O4'N A:AVW301 3.2 27.5 1.0 CD A:GLU226 3.3 35.3 1.0 OE1 A:GLU226 3.5 36.1 1.0 C4'N A:AVW301 3.5 26.4 1.0 CD2 A:LEU145 3.7 28.6 1.0 CB A:LEU145 3.7 29.9 1.0 CD2 A:LEU124 3.9 28.0 1.0 CD2 A:PHE196 4.0 32.0 1.0 O A:HOH325 4.3 31.4 1.0 CG A:LEU145 4.4 29.8 1.0 CE2 A:PHE196 4.4 31.1 1.0 CG A:GLU226 4.5 33.5 1.0 C5'N A:AVW301 4.6 25.8 1.0 N A:LEU145 4.6 29.4 1.0 OG A:SER193 4.7 36.9 1.0 CA A:LEU124 4.9 32.1 1.0 CA A:LEU145 4.9 28.9 1.0 NE1 A:TRP125 4.9 27.2 1.0 CB A:LEU124 4.9 31.9 1.0 CG A:PHE196 5.0 27.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human CD38 Complexed with An Analog 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 Human CD38 Complexed with An Analog Ribo-2'F-Adp Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:32.8 occ:1.00 F2'N B:AVW301 0.0 32.8 1.0 C2'N B:AVW301 1.4 33.0 1.0 C3'N B:AVW301 2.3 35.8 1.0 C1'N B:AVW301 2.4 36.6 1.0 O3'N B:AVW301 2.4 32.4 1.0 OE2 B:GLU226 2.6 27.9 1.0 OE1 B:GLU226 3.0 31.0 1.0 O B:HOH6 3.1 21.9 1.0 O4'N B:AVW301 3.1 33.4 1.0 CD B:GLU226 3.1 27.7 1.0 C4'N B:AVW301 3.3 35.0 1.0 CD2 B:LEU145 3.7 27.4 1.0 CB B:LEU145 3.7 27.6 1.0 CD2 B:LEU124 4.0 27.3 1.0 CD2 B:PHE196 4.2 25.2 1.0 CG B:LEU145 4.4 29.1 1.0 C5'N B:AVW301 4.4 36.9 1.0 CG B:GLU226 4.5 29.9 1.0 CE2 B:PHE196 4.5 21.4 1.0 OG B:SER193 4.6 31.1 1.0 N B:LEU145 4.7 27.0 1.0 CB B:LEU124 4.8 31.1 1.0 NE1 B:TRP125 4.8 29.0 1.0 CA B:LEU124 4.8 30.9 1.0 OE2 B:GLU146 4.8 40.9 1.0 CA B:LEU145 4.9 28.5 1.0

Q.Liu, R.Graeff, I.A.Kriksunov, H.Jiang, B.Zhang, N.Oppenheimer, H.Lin, B.V.L.Potter, H.C.Lee, Q.Hao. Structural Basis For Enzymatic Evolution From A Dedicated Adp-Ribosyl Cyclase to A Multifunctional Nad Hydrolase J.Biol.Chem. V. 284 27637 2009.
ISSN: ISSN 0021-9258
PubMed: 19640846
DOI: 10.1074/JBC.M109.031005