Fluorine in PDB 3rok: Crystal Structure of Human CD38 in Complex with Compound Cz-27

All present enzymatic activity of Crystal Structure of Human CD38 in Complex with Compound Cz-27:
3.2.2.5;

The structure of Crystal Structure of Human CD38 in Complex with Compound Cz-27, PDB code: 3rok 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 / 1.65
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.870, 53.658, 63.562, 109.56, 90.95, 94.73
R / Rfree (%)	18 / 20.9

The binding sites of Fluorine atom in the Crystal Structure of Human CD38 in Complex with Compound Cz-27 (pdb code 3rok). 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-27, PDB code: 3rok:
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-27


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-27 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.4 occ:1.00 F2 A:27C301 0.0 31.4 1.0 C2 A:27C301 1.4 28.6 1.0 C3 A:27C301 2.3 26.1 1.0 C1 A:27C301 2.4 24.9 1.0 O4 A:27C301 3.0 24.1 1.0 C4 A:27C301 3.0 24.6 1.0 CD2 A:LEU145 3.4 21.8 1.0 OE2 A:GLU146 3.4 32.9 1.0 C5 A:27C301 3.5 23.6 1.0 O3 A:27C301 3.5 26.9 1.0 CB A:LEU145 3.8 18.4 1.0 OE2 A:GLU226 3.8 23.1 1.0 CZ2 A:TRP125 3.9 23.9 1.0 CE2 A:TRP125 4.0 21.9 1.0 NE1 A:TRP125 4.1 21.3 1.0 O A:HOH5 4.1 12.8 1.0 O A:HOH347 4.2 36.1 1.0 CG A:LEU145 4.2 18.7 1.0 CD A:GLU146 4.3 29.5 1.0 OE1 A:GLU146 4.4 26.6 1.0 OG A:SER193 4.4 22.3 1.0 O5 A:27C301 4.6 24.1 1.0 CH2 A:TRP125 4.6 26.6 1.0 CD A:GLU226 4.8 22.2 1.0 CD1 A:TRP125 4.9 19.5 1.0 CD2 A:TRP125 4.9 20.3 1.0 OE1 A:GLU226 5.0 24.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human CD38 in Complex with Compound Cz-27


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-27 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:39.0 occ:1.00 F2 B:27C301 0.0 39.0 1.0 C2 B:27C301 1.4 36.7 1.0 C3 B:27C301 2.3 36.3 1.0 C1 B:27C301 2.5 34.3 1.0 OE2 B:GLU146 2.9 31.9 1.0 O4 B:27C301 3.0 36.9 1.0 C4 B:27C301 3.1 35.8 1.0 O B:HOH345 3.4 37.2 1.0 O3 B:27C301 3.4 32.5 1.0 C5 B:27C301 3.4 37.6 1.0 O B:HOH376 3.5 30.1 1.0 CD2 B:LEU145 3.5 23.2 1.0 CZ2 B:TRP125 3.6 25.8 1.0 CB B:LEU145 3.8 22.6 1.0 CE2 B:TRP125 3.8 25.2 1.0 NE1 B:TRP125 3.8 23.0 1.0 OE2 B:GLU226 3.9 37.4 1.0 CD B:GLU146 3.9 25.9 1.0 O B:HOH39 4.2 14.4 1.0 CG B:LEU145 4.2 21.8 1.0 OE1 B:GLU146 4.2 26.4 1.0 O5 B:27C301 4.4 38.5 1.0 CH2 B:TRP125 4.5 28.9 1.0 OG B:SER193 4.5 27.1 1.0 CD1 B:TRP125 4.7 22.2 1.0 CD2 B:TRP125 4.7 23.6 1.0 CD B:GLU226 4.9 32.0 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