Chlorine in PDB 5nwh: Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer

All present enzymatic activity of Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer:
2.7.7.96; 3.6.1.13; 3.6.1.58;

The structure of Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer, PDB code: 5nwh was solved by M.Carter, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.15 / 2.60
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.561, 40.146, 104.064, 90.00, 113.38, 90.00
R / Rfree (%)	18.7 / 25.3

The binding sites of Chlorine atom in the Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer (pdb code 5nwh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer, PDB code: 5nwh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:81.2 occ:1.00 CL1 A:9CH301 0.0 81.2 1.0 C17 A:9CH301 1.7 76.8 1.0 C19 A:9CH301 2.6 68.5 1.0 C16 A:9CH301 2.7 76.6 1.0 CL2 A:9CH301 3.0 86.0 1.0 CG2 A:ILE141 3.3 19.8 1.0 C21 A:9CH301 3.9 75.0 1.0 SD A:MET132 4.0 54.5 1.0 C15 A:9CH301 4.0 74.6 1.0 CG A:MET132 4.1 46.0 1.0 CD1 A:ILE141 4.2 37.1 1.0 O B:HOH302 4.3 44.1 1.0 O A:HOH417 4.3 48.2 1.0 CE A:MET132 4.4 31.0 1.0 C14 A:9CH301 4.4 75.7 1.0 CB A:ILE141 4.5 35.0 1.0 CB A:ALA96 4.5 27.2 1.0 O A:VAL62 4.7 39.3 1.0 SG A:CYS139 4.8 67.7 0.5 CG1 A:ILE141 4.9 32.9 1.0

Chlorine binding site 2 out of 4 in the Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:86.0 occ:1.00 CL2 A:9CH301 0.0 86.0 1.0 C19 A:9CH301 1.7 68.5 1.0 C17 A:9CH301 2.6 76.8 1.0 C21 A:9CH301 2.7 75.0 1.0 CL1 A:9CH301 3.0 81.2 1.0 CD2 A:LEU98 3.7 70.7 1.0 SG A:CYS139 3.7 67.7 0.5 CG2 A:ILE141 3.8 19.8 1.0 N A:GLY61 3.9 38.9 1.0 CA A:GLY61 3.9 49.2 1.0 C16 A:9CH301 4.0 76.6 1.0 C14 A:9CH301 4.0 75.7 1.0 NE A:ARG51 4.1 67.4 1.0 CB A:ASP60 4.1 64.8 1.0 NH2 A:ARG51 4.3 69.8 1.0 C A:ASP60 4.3 57.3 1.0 CZ A:ARG51 4.4 71.5 1.0 C15 A:9CH301 4.5 74.6 1.0 CG A:LEU98 4.7 68.8 1.0 O A:ASP60 4.8 66.5 1.0 C A:GLY61 4.8 43.4 1.0 N A:LEU98 4.8 69.3 1.0 O A:GLY97 4.8 54.3 1.0 CA A:LEU98 4.8 64.8 1.0 C A:GLY97 4.8 58.0 1.0 CD A:ARG51 4.9 59.9 1.0 CA A:ASP60 4.9 64.9 1.0 O A:THR140 4.9 33.7 1.0

Chlorine binding site 3 out of 4 in the Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:84.5 occ:1.00 CL1 A:9CH302 0.0 84.5 1.0 C17 A:9CH302 1.7 95.5 1.0 C16 A:9CH302 2.7 85.1 1.0 C19 A:9CH302 2.7 98.3 1.0 CL2 A:9CH302 3.2 83.8 1.0 NH1 B:ARG196 3.7 49.0 1.0 CG2 B:ILE141 3.9 40.3 1.0 SD B:MET132 4.0 51.9 1.0 C15 A:9CH302 4.0 88.7 1.0 CB B:ALA96 4.0 20.9 1.0 C21 A:9CH302 4.0 95.3 1.0 CE B:MET132 4.1 53.8 1.0 O A:HOH410 4.3 39.1 1.0 CG B:MET132 4.3 51.5 1.0 C14 A:9CH302 4.5 92.1 1.0 CZ B:ARG196 4.6 52.0 1.0 CD1 B:ILE141 4.6 35.1 1.0 O B:HOH316 4.6 42.7 1.0 NH2 B:ARG196 4.6 54.7 1.0 O B:VAL62 4.9 49.8 1.0

Chlorine binding site 4 out of 4 in the Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Potent Inhibitors of NUDT5 Silence Hormone Signaling in Breast Cancer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:83.8 occ:1.00 CL2 A:9CH302 0.0 83.8 1.0 C19 A:9CH302 1.8 98.3 1.0 C21 A:9CH302 2.8 95.3 1.0 C17 A:9CH302 2.8 95.5 1.0 CL1 A:9CH302 3.2 84.5 1.0 CG2 B:ILE141 3.6 40.3 1.0 SG B:CYS139 3.6 59.9 0.5 C14 A:9CH302 4.1 92.1 1.0 C16 A:9CH302 4.1 85.1 1.0 N B:GLY61 4.1 55.5 1.0 CA B:GLY61 4.1 55.3 1.0 CB B:ASP60 4.2 75.0 1.0 CD2 B:LEU98 4.3 75.0 1.0 C15 A:9CH302 4.6 88.7 1.0 NE B:ARG51 4.6 95.8 1.0 C B:ASP60 4.7 54.0 1.0 NH2 B:ARG51 4.8 0.8 1.0 C B:GLY61 4.8 47.6 1.0 O B:THR140 4.9 37.3 1.0 CZ B:ARG51 4.9 0.1 1.0 CB B:ILE141 5.0 44.6 1.0

B.D.G.Page, N.C.K.Valerie, R.H.G.Wright, O.Wallner, R.Isaksson, M.Carter, S.G.Rudd, O.Loseva, A.S.Jemth, I.Almlof, J.Font-Mateu, S.Llona-Minguez, P.Baranczewski, F.Jeppsson, E.Homan, H.Almqvist, H.Axelsson, S.Regmi, A.L.Gustavsson, T.Lundback, M.Scobie, K.Stromberg, P.Stenmark, M.Beato, T.Helleday. Targeted NUDT5 Inhibitors Block Hormone Signaling in Breast Cancer Cells. Nat Commun V. 9 250 2018.
ISSN: ESSN 2041-1723
PubMed: 29343827
DOI: 10.1038/S41467-017-02293-7