Fluorine in PDB 3roq: Crystal Structure of Human CD38 in Complex with Compound Cz-46

All present enzymatic activity of Crystal Structure of Human CD38 in Complex with Compound Cz-46:
3.2.2.5;

The structure of Crystal Structure of Human CD38 in Complex with Compound Cz-46, PDB code: 3roq 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 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.881, 53.511, 63.906, 109.33, 90.53, 94.83
R / Rfree (%)	21.6 / 26.6

The binding sites of Fluorine atom in the Crystal Structure of Human CD38 in Complex with Compound Cz-46 (pdb code 3roq). 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-46, PDB code: 3roq:
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-46


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-46 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:39.7 occ:1.00 F2 A:46Z301 0.0 39.7 1.0 C2 A:46Z301 1.4 40.8 1.0 C3 A:46Z301 2.4 41.2 1.0 C1 A:46Z301 2.5 36.5 1.0 OE2 A:GLU146 3.1 31.0 1.0 O4 A:46Z301 3.2 40.5 1.0 CD2 A:LEU145 3.2 22.1 1.0 O3 A:46Z301 3.3 44.1 1.0 C4 A:46Z301 3.3 40.8 1.0 O A:HOH360 3.5 41.2 1.0 CZ2 A:TRP125 3.7 28.1 1.0 CB A:LEU145 3.7 27.6 1.0 OE2 A:GLU226 3.9 48.2 1.0 CE2 A:TRP125 3.9 26.8 1.0 NE1 A:TRP125 4.0 26.1 1.0 CG A:LEU145 4.1 25.6 1.0 CD A:GLU146 4.1 30.7 1.0 O5 A:46Z301 4.1 40.4 1.0 O A:HOH8 4.2 7.7 1.0 OE1 A:GLU146 4.3 29.3 1.0 OG A:SER193 4.3 29.6 1.0 CH2 A:TRP125 4.5 29.5 1.0 CD A:GLU226 4.9 42.1 1.0 CD2 A:TRP125 4.9 27.2 1.0 CD1 A:TRP125 4.9 24.4 1.0 CE3 A:TRP189 5.0 25.7 1.0 CZ3 A:TRP189 5.0 26.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human CD38 in Complex with Compound Cz-46


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-46 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:35.3 occ:1.00 F2 B:46Z301 0.0 35.3 1.0 C2 B:46Z301 1.4 33.6 1.0 C3 B:46Z301 2.4 33.5 1.0 C1 B:46Z301 2.5 31.5 1.0 CD2 B:LEU145 3.2 24.7 1.0 OE2 B:GLU146 3.2 34.4 1.0 O B:HOH380 3.3 45.4 1.0 O3 B:46Z301 3.3 35.2 1.0 C4 B:46Z301 3.4 32.8 1.0 O4 B:46Z301 3.5 31.6 1.0 CZ2 B:TRP125 3.7 35.7 1.0 CB B:LEU145 3.8 22.6 1.0 CE2 B:TRP125 3.9 30.4 1.0 OE2 B:GLU226 4.0 39.0 1.0 NE1 B:TRP125 4.0 27.4 1.0 CG B:LEU145 4.1 22.9 1.0 CD B:GLU146 4.1 33.2 1.0 O5 B:46Z301 4.2 29.1 1.0 OE1 B:GLU146 4.3 32.5 1.0 O B:HOH5 4.3 9.2 1.0 CH2 B:TRP125 4.4 39.7 1.0 OG B:SER193 4.5 31.9 1.0 CD2 B:TRP125 4.8 29.0 1.0 CD1 B:TRP125 4.9 25.9 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