Fluorine in PDB 3rom: Crystal Structure of Human CD38 in Complex with Compound Cz-48

All present enzymatic activity of Crystal Structure of Human CD38 in Complex with Compound Cz-48:
3.2.2.5;

The structure of Crystal Structure of Human CD38 in Complex with Compound Cz-48, PDB code: 3rom 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 / 2.04
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.914, 50.847, 68.617, 65.21, 83.60, 82.52
R / Rfree (%)	18.3 / 22.7

The binding sites of Fluorine atom in the Crystal Structure of Human CD38 in Complex with Compound Cz-48 (pdb code 3rom). 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-48, PDB code: 3rom:
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-48


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-48 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:41.5 occ:1.00 F2 A:48Z301 0.0 41.5 1.0 C2 A:48Z301 1.4 40.5 1.0 C3 A:48Z301 2.4 40.9 1.0 C1 A:48Z301 2.4 36.9 1.0 O4 A:48Z301 2.8 38.8 1.0 C4 A:48Z301 3.0 39.5 1.0 C5 A:48Z301 3.4 39.8 1.0 O A:HOH337 3.5 36.1 1.0 OG A:SER193 3.6 27.5 1.0 O5 A:48Z301 3.6 38.5 1.0 O3 A:48Z301 3.6 44.8 1.0 OE2 A:GLU226 3.8 37.0 1.0 CG2 A:THR221 4.2 32.1 1.0 CE3 A:TRP189 4.4 22.5 1.0 CB A:THR221 4.4 31.4 1.0 CB A:TRP189 4.4 20.7 1.0 O A:HOH346 4.6 34.1 1.0 CD2 A:TRP189 4.7 22.3 1.0 CD2 A:LEU145 4.7 27.4 1.0 CG A:TRP189 4.8 21.0 1.0 CD A:GLU226 4.8 27.8 1.0 CB A:SER193 4.8 22.8 1.0 OG1 A:THR221 4.9 35.7 1.0 O A:TRP189 5.0 19.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human CD38 in Complex with Compound Cz-48


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-48 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:43.2 occ:1.00 F2 B:48Z301 0.0 43.2 1.0 C2 B:48Z301 1.4 42.8 1.0 C1 B:48Z301 2.4 39.6 1.0 C3 B:48Z301 2.4 43.3 1.0 OG B:SER193 2.8 33.8 1.0 O4 B:48Z301 2.9 42.6 1.0 C4 B:48Z301 3.2 43.7 1.0 O3 B:48Z301 3.5 44.9 1.0 OE2 B:GLU226 3.6 51.1 1.0 CB B:TRP189 3.7 22.6 1.0 CG2 B:THR221 3.8 51.8 1.0 C5 B:48Z301 3.9 45.7 1.0 O B:TRP189 4.0 25.9 1.0 CE3 B:TRP189 4.1 24.4 1.0 CB B:SER193 4.1 30.8 1.0 CG B:TRP189 4.3 22.3 1.0 O5 B:48Z301 4.3 48.3 1.0 CD2 B:LEU145 4.3 30.2 1.0 CD2 B:TRP189 4.4 23.1 1.0 CB B:THR221 4.4 52.4 1.0 C B:TRP189 4.4 24.2 1.0 CA B:TRP189 4.5 22.4 1.0 CD B:GLU226 4.7 44.6 1.0 OG1 B:THR221 4.9 56.3 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