Fluorine in PDB 3i9m: Crystal Structure of Human CD38 Complexed with An Analog Ara-2'F-Adpr

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

The structure of Crystal Structure of Human CD38 Complexed with An Analog Ara-2'F-Adpr, PDB code: 3i9m 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)	20.00 / 1.75
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.635, 52.725, 65.260, 106.34, 92.05, 95.11
R / Rfree (%)	19.6 / 23.6

The binding sites of Fluorine atom in the Crystal Structure of Human CD38 Complexed with An Analog Ara-2'F-Adpr (pdb code 3i9m). 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 Ara-2'F-Adpr, PDB code: 3i9m:
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 Ara-2'F-Adpr


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 Ara-2'F-Adpr within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:20.2 occ:1.00 F2R A:AVU301 0.0 20.2 1.0 C2R A:AVU301 1.4 19.2 1.0 C1R A:AVU301 2.3 17.6 1.0 C3R A:AVU301 2.4 16.1 1.0 OG A:SER193 2.9 27.7 1.0 O4R A:AVU301 3.0 16.0 1.0 C4R A:AVU301 3.2 15.0 1.0 C8 A:AVU301 3.2 17.4 1.0 O3R A:AVU301 3.6 14.8 1.0 C5R A:AVU301 3.7 15.8 1.0 OE2 A:GLU226 3.7 19.6 1.0 CB A:TRP189 3.7 13.1 1.0 N7 A:AVU301 3.9 15.8 1.0 CG2 A:THR221 3.9 17.1 1.0 O A:HOH326 4.0 19.5 1.0 CB A:SER193 4.1 15.9 1.0 CE3 A:TRP189 4.1 13.3 1.0 O A:TRP189 4.2 11.9 1.0 C2' A:AVU301 4.2 18.3 1.0 CG A:TRP189 4.3 13.1 1.0 C3' A:AVU301 4.3 18.0 1.0 N9 A:AVU301 4.3 17.9 1.0 CD2 A:TRP189 4.4 12.7 1.0 C A:TRP189 4.5 12.7 1.0 CA A:TRP189 4.5 12.6 1.0 CD A:GLU226 4.6 19.5 1.0 CB A:THR221 4.6 16.5 1.0 OE1 A:GLU226 4.7 18.2 1.0 O5R A:AVU301 4.8 16.3 1.0 CD2 A:LEU145 4.9 15.2 1.0 C1' A:AVU301 4.9 18.0 1.0 O3' A:AVU301 5.0 18.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human CD38 Complexed with An Analog Ara-2'F-Adpr


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 Ara-2'F-Adpr within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:22.1 occ:1.00 F2R B:AVU301 0.0 22.1 1.0 C2R B:AVU301 1.4 19.3 1.0 C1R B:AVU301 2.3 20.8 1.0 C3R B:AVU301 2.4 20.5 1.0 O4R B:AVU301 3.0 21.0 1.0 OG B:SER193 3.1 28.0 1.0 C4R B:AVU301 3.1 20.9 1.0 C8 B:AVU301 3.2 18.4 1.0 C5R B:AVU301 3.6 20.9 1.0 O3R B:AVU301 3.6 19.1 1.0 CG2 B:THR221 3.7 26.7 1.0 CB B:TRP189 3.8 14.0 1.0 OE2 B:GLU226 3.8 27.4 1.0 N7 B:AVU301 3.8 15.4 1.0 O B:HOH383 3.9 20.1 1.0 CB B:SER193 4.2 18.7 1.0 C2' B:AVU301 4.2 21.6 1.0 O B:TRP189 4.2 13.5 1.0 C3' B:AVU301 4.3 22.8 1.0 N9 B:AVU301 4.3 18.1 1.0 CE3 B:TRP189 4.3 15.0 1.0 CG B:TRP189 4.4 13.5 1.0 CB B:THR221 4.5 26.1 1.0 CD2 B:TRP189 4.6 12.4 1.0 C B:TRP189 4.6 14.3 1.0 CA B:TRP189 4.7 13.2 1.0 O5R B:AVU301 4.7 22.9 1.0 C1' B:AVU301 4.8 17.6 1.0 CD B:GLU226 5.0 26.9 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