Fluorine in PDB 4wh7: Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand

All present enzymatic activity of Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand:
3.1.3.48;

The structure of Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand, PDB code: 4wh7 was solved by G.L.Lund, S.Dudkin, D.Borkin, W.Ni, J.Grembecka, T.Cierpicki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.21 / 1.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.207, 71.442, 73.476, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19.8

The binding sites of Fluorine atom in the Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand (pdb code 4wh7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand, PDB code: 4wh7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F607 b:25.2 occ:0.50 FAG A:8H8607 0.0 25.2 0.5 CAF A:8H8607 1.3 24.8 0.5 CAA A:8H8607 1.3 19.9 0.5 CAB A:8H8607 2.1 20.2 0.5 CAC A:8H8607 2.3 20.6 0.5 CAB A:8H8607 2.4 25.4 0.5 CAI A:8H8607 2.4 24.2 0.5 CAE A:8H8607 2.6 19.3 0.5 CAC A:8H8607 2.7 24.9 0.5 O4 A:SO4603 2.9 26.6 0.7 NAD A:8H8607 3.0 21.9 0.5 NAD A:8H8607 3.3 26.1 0.5 CAF A:8H8607 3.4 19.4 0.5 CAA A:8H8607 3.6 24.6 0.5 CAH A:8H8607 3.6 24.4 0.5 CAH A:8H8607 3.7 19.5 0.5 S A:SO4603 3.9 26.9 0.7 O2 A:SO4603 4.0 21.5 0.7 CAI A:8H8607 4.1 19.0 0.5 CAE A:8H8607 4.1 24.0 0.5 OD2 A:ASP397 4.1 36.9 1.0 O3 A:SO4603 4.2 28.8 0.7 O A:ASP397 4.3 24.7 1.0 FAG A:8H8607 4.4 17.6 0.5 CD2 A:LEU398 4.5 20.9 1.0 NH1 A:ARG485 4.7 30.7 1.0 OAJ A:8H8607 4.8 23.9 0.5 CG A:ASP397 4.8 28.9 1.0 NH1 A:ARG488 4.8 16.0 1.0 OAJ A:8H8607 4.9 19.4 0.5 CG A:ARG488 4.9 15.2 1.0

Fluorine binding site 2 out of 2 in the Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the CDC25B Phosphatase Catalytic Domain with Bound Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F607 b:17.6 occ:0.50 FAG A:8H8607 0.0 17.6 0.5 CAA A:8H8607 1.2 24.6 0.5 CAF A:8H8607 1.3 19.4 0.5 CAB A:8H8607 2.1 25.4 0.5 CAB A:8H8607 2.3 20.2 0.5 CAC A:8H8607 2.4 24.9 0.5 CAI A:8H8607 2.4 19.0 0.5 CAE A:8H8607 2.4 24.0 0.5 CAC A:8H8607 2.6 20.6 0.5 NAD A:8H8607 3.1 26.1 0.5 O A:CYS484 3.2 17.6 1.0 NAD A:8H8607 3.3 21.9 0.5 CB A:ARG488 3.3 14.1 1.0 CE A:MET505 3.4 18.7 1.0 CAF A:8H8607 3.4 24.8 0.5 SG A:CYS484 3.4 18.3 1.0 CAH A:8H8607 3.6 24.4 0.5 C A:CYS484 3.6 18.0 1.0 CAA A:8H8607 3.6 19.9 0.5 CAH A:8H8607 3.6 19.5 0.5 CD2 A:LEU398 3.8 20.9 1.0 CA A:ARG485 3.8 16.5 1.0 N A:ARG485 3.9 17.6 1.0 CAI A:8H8607 4.0 24.2 0.5 CG A:ARG488 4.0 15.2 1.0 CAE A:8H8607 4.1 19.3 0.5 CB A:CYS484 4.4 17.0 1.0 FAG A:8H8607 4.4 25.2 0.5 CA A:CYS484 4.5 15.7 1.0 CA A:ARG488 4.6 14.3 1.0 CG A:ARG485 4.7 18.5 1.0 CZ A:ARG488 4.7 15.0 1.0 N A:ARG488 4.7 15.9 1.0 C A:ARG485 4.7 16.2 1.0 NH1 A:ARG488 4.8 16.0 1.0 OAJ A:8H8607 4.8 23.9 0.5 NE A:ARG488 4.8 16.1 1.0 OAJ A:8H8607 4.8 19.4 0.5 O A:ARG485 4.8 18.5 1.0 CB A:ARG485 4.8 16.6 1.0 CD A:ARG488 5.0 15.3 1.0

G.Lund, S.Dudkin, D.Borkin, W.Ni, J.Grembecka, T.Cierpicki. Inhibition of CDC25B Phosphatase Through Disruption of Protein-Protein Interaction. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25423142
DOI: 10.1021/CB500883H