Fluorine in PDB 3rop: Crystal Structure of Human CD38 in Complex with Compound Cz-50B

All present enzymatic activity of Crystal Structure of Human CD38 in Complex with Compound Cz-50B:
3.2.2.5;

The structure of Crystal Structure of Human CD38 in Complex with Compound Cz-50B, PDB code: 3rop was solved by H.Zhang, H.C.Lee, Q.Hao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.94
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.817, 53.630, 63.540, 109.72, 91.19, 94.81
R / Rfree (%)	17.3 / 20.8

The binding sites of Fluorine atom in the Crystal Structure of Human CD38 in Complex with Compound Cz-50B (pdb code 3rop). 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 in Complex with Compound Cz-50B, PDB code: 3rop:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human CD38 in Complex with Compound Cz-50B


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 in Complex with Compound Cz-50B within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:20.6 occ:1.00 F2 A:50A301 0.0 20.6 1.0 C2 A:50A301 1.4 17.0 1.0 C1 A:50A301 2.3 16.6 1.0 C3 A:50A301 2.4 18.4 1.0 OE2 A:GLU226 2.6 20.7 1.0 O3 A:50A301 2.6 14.9 1.0 O A:HOH5 3.1 9.4 1.0 CD A:GLU226 3.2 18.0 1.0 OE1 A:GLU226 3.3 19.8 1.0 O4 A:50A301 3.4 16.4 1.0 CB A:LEU145 3.5 15.8 1.0 C4 A:50A301 3.5 17.7 1.0 CD2 A:LEU145 3.8 17.7 1.0 CD2 A:PHE196 3.9 17.0 1.0 CD2 A:LEU124 4.0 15.4 1.0 CG A:LEU145 4.3 16.5 1.0 CE2 A:PHE196 4.3 16.8 1.0 CG A:GLU226 4.4 18.8 1.0 N1 A:NCA302 4.4 52.4 1.0 N A:LEU145 4.5 15.8 1.0 CA A:LEU145 4.6 16.4 1.0 OG A:SER193 4.6 19.1 1.0 C5 A:50A301 4.7 16.7 1.0 NE1 A:TRP125 4.9 16.6 1.0 CA A:LEU124 4.9 15.8 1.0 C6 A:NCA302 5.0 52.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human CD38 in Complex with Compound Cz-50B


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 in Complex with Compound Cz-50B within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:26.1 occ:1.00 F2 B:50A301 0.0 26.1 1.0 C2 B:50A301 1.4 23.2 1.0 C1 B:50A301 2.4 22.9 1.0 C3 B:50A301 2.4 24.1 1.0 O3 B:50A301 2.6 21.8 1.0 OE2 B:GLU226 2.6 26.4 1.0 O B:HOH393 3.0 12.3 1.0 CD B:GLU226 3.2 23.8 1.0 OE1 B:GLU226 3.3 22.8 1.0 CB B:LEU145 3.4 20.1 1.0 O4 B:50A301 3.4 23.1 1.0 C4 B:50A301 3.5 24.2 1.0 CD2 B:LEU145 3.7 18.6 1.0 CD2 B:LEU124 3.9 17.8 1.0 CD2 B:PHE196 4.0 22.6 1.0 CG B:LEU145 4.2 20.6 1.0 CE2 B:PHE196 4.3 22.9 1.0 N B:LEU145 4.5 22.8 1.0 CG B:GLU226 4.5 23.7 1.0 CA B:LEU145 4.6 20.7 1.0 OG B:SER193 4.7 24.1 1.0 C5 B:50A301 4.7 24.4 1.0 N1 B:NCA302 4.8 51.5 1.0 NE1 B:TRP125 4.9 20.9 1.0 CA B:LEU124 4.9 19.6 1.0 CD1 B:LEU145 5.0 21.1 1.0

A.K.Kwong, Z.Chen, H.Zhang, F.P.Leung, C.M.Lam, K.Y.Ting, L.Zhang, Q.Hao, L.H.Zhang, H.C.Lee. Catalysis-Based Inhibitors of the Calcium Signaling Function of CD38. Biochemistry V. 51 555 2012.
ISSN: ISSN 0006-2960
PubMed: 22142305
DOI: 10.1021/BI201509F