Chlorine in PDB 5hzx: Crystal Structure of Zebrafish MTH1 in Complex with TH588

The structure of Crystal Structure of Zebrafish MTH1 in Complex with TH588, PDB code: 5hzx was solved by M.Narwal, R.Gustafsson, L.Brautigam, L.Pudelko, A.-S.Jemth, H.Gad, S.Karsten, J.Carreras-Puigvert, E.Homan, C.Berndt, U.W.Berglund, T.Helleday, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.60 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.260, 71.202, 60.924, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 23.6

The binding sites of Chlorine atom in the Crystal Structure of Zebrafish MTH1 in Complex with TH588 (pdb code 5hzx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Zebrafish MTH1 in Complex with TH588, PDB code: 5hzx:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Zebrafish MTH1 in Complex with TH588


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Zebrafish MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:22.3 occ:1.00 CL1 A:2GE201 0.0 22.3 1.0 C09 A:2GE201 1.8 17.8 1.0 C08 A:2GE201 2.7 17.2 1.0 C11 A:2GE201 2.7 16.6 1.0 CL2 A:2GE201 3.1 17.5 1.0 O2 A:SO4202 3.7 27.2 0.7 O A:HOH438 3.8 34.6 1.0 NZ A:LYS23 3.9 15.7 1.0 O3 A:SO4202 3.9 30.6 0.7 C07 A:2GE201 4.0 16.1 1.0 C05 A:2GE201 4.0 14.8 1.0 CD2 A:PHE27 4.1 17.8 1.0 S A:SO4202 4.4 31.9 0.7 O A:PHE27 4.4 15.4 1.0 O A:HOH339 4.4 13.6 1.0 C06 A:2GE201 4.5 14.9 1.0 CE A:MET81 4.5 26.0 1.0 CD2 A:LEU7 4.6 16.1 1.0 CB A:PHE27 4.8 16.3 1.0 CE2 A:PHE27 4.8 17.8 1.0 CG A:PHE27 4.9 17.1 1.0 O4 A:SO4202 4.9 28.5 0.7 CD1 A:LEU7 5.0 17.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Zebrafish MTH1 in Complex with TH588


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Zebrafish MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:17.5 occ:1.00 CL2 A:2GE201 0.0 17.5 1.0 C11 A:2GE201 1.7 16.6 1.0 C09 A:2GE201 2.7 17.8 1.0 C05 A:2GE201 2.7 14.8 1.0 CL1 A:2GE201 3.1 22.3 1.0 C04 A:2GE201 3.1 13.3 1.0 C13 A:2GE201 3.2 12.2 1.0 NE1 A:TRP117 3.4 11.5 1.0 O A:HOH339 3.6 13.6 1.0 CE2 A:TRP117 3.6 11.7 1.0 CE A:MET81 3.6 26.0 1.0 CZ2 A:TRP117 3.6 11.9 1.0 CE2 A:PHE27 3.7 17.8 1.0 CD2 A:PHE27 3.7 17.8 1.0 C08 A:2GE201 4.0 17.2 1.0 C06 A:2GE201 4.0 14.9 1.0 C18 A:2GE201 4.1 11.6 1.0 N03 A:2GE201 4.2 11.7 1.0 CD1 A:TRP117 4.3 11.3 1.0 C14 A:2GE201 4.3 12.0 1.0 C07 A:2GE201 4.5 16.1 1.0 CD2 A:TRP117 4.6 11.6 1.0 CH2 A:TRP117 4.6 11.8 1.0 O2 A:SO4202 4.8 27.2 0.7 ND2 A:ASN33 4.8 10.6 1.0 O A:PHE27 4.8 15.4 1.0 C16 A:2GE201 4.9 11.6 1.0 SD A:MET81 4.9 25.8 1.0 CG A:TRP117 5.0 11.3 1.0 N15 A:2GE201 5.0 11.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Zebrafish MTH1 in Complex with TH588


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Zebrafish MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:21.9 occ:1.00 CL1 B:2GE201 0.0 21.9 1.0 C09 B:2GE201 1.7 17.1 1.0 C08 B:2GE201 2.7 16.8 1.0 C11 B:2GE201 2.7 16.3 1.0 CL2 B:2GE201 3.1 17.8 1.0 O3 B:SO4202 3.6 23.6 0.6 O2 B:SO4202 3.8 25.6 0.6 O B:HOH436 3.9 45.4 1.0 NZ B:LYS23 4.0 16.1 1.0 C07 B:2GE201 4.0 16.3 1.0 C05 B:2GE201 4.0 15.1 1.0 CD2 B:PHE27 4.2 18.4 1.0 S B:SO4202 4.3 25.9 0.6 CE B:MET81 4.5 21.0 1.0 C06 B:2GE201 4.5 15.3 1.0 CD2 B:LEU7 4.5 17.8 1.0 O B:PHE27 4.6 18.0 1.0 O B:HOH324 4.6 14.4 1.0 CB B:PHE27 4.9 17.9 1.0 CE2 B:PHE27 4.9 18.8 1.0 CD1 B:LEU7 4.9 18.8 1.0 CG B:PHE27 5.0 17.9 1.0 O1 B:SO4202 5.0 25.0 0.6

Chlorine binding site 4 out of 4 in the Crystal Structure of Zebrafish MTH1 in Complex with TH588


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Zebrafish MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:17.8 occ:1.00 CL2 B:2GE201 0.0 17.8 1.0 C11 B:2GE201 1.7 16.3 1.0 C09 B:2GE201 2.7 17.1 1.0 C05 B:2GE201 2.7 15.1 1.0 CL1 B:2GE201 3.1 21.9 1.0 C04 B:2GE201 3.1 13.8 1.0 C13 B:2GE201 3.1 12.9 1.0 NE1 B:TRP117 3.5 11.9 1.0 CE B:MET81 3.6 21.0 1.0 CE2 B:PHE27 3.7 18.8 1.0 CD2 B:PHE27 3.7 18.4 1.0 CZ2 B:TRP117 3.7 11.9 1.0 CE2 B:TRP117 3.7 12.1 1.0 O B:HOH324 3.8 14.4 1.0 C08 B:2GE201 4.0 16.8 1.0 C06 B:2GE201 4.0 15.3 1.0 N03 B:2GE201 4.2 12.7 1.0 C18 B:2GE201 4.2 12.8 1.0 C14 B:2GE201 4.3 12.9 1.0 CD1 B:TRP117 4.4 12.1 1.0 C07 B:2GE201 4.5 16.3 1.0 CH2 B:TRP117 4.7 11.9 1.0 CD2 B:TRP117 4.7 12.2 1.0 O3 B:SO4202 4.7 23.6 0.6 O B:PHE27 4.8 18.0 1.0 SD B:MET81 4.9 20.5 1.0 ND2 B:ASN33 4.9 13.4 1.0 C16 B:2GE201 4.9 12.7 1.0 N15 B:2GE201 5.0 12.7 1.0

L.Brautigam, L.Pudelko, A.S.Jemth, H.Gad, M.Narwal, R.Gustafsson, S.Karsten, J.Carreras Puigvert, E.Homan, C.Berndt, U.W.Berglund, P.Stenmark, T.Helleday. Hypoxic Signaling and the Cellular Redox Tumor Environment Determine Sensitivity to MTH1 Inhibition. Cancer Res. V. 76 2366 2016.
ISSN: ESSN 1538-7445
PubMed: 26862114
DOI: 10.1158/0008-5472.CAN-15-2380