Chlorine in PDB 4n1u: Struture of Human MTH1 in Complex with TH588

All present enzymatic activity of Struture of Human MTH1 in Complex with TH588:
3.6.1.55; 3.6.1.56;

The structure of Struture of Human MTH1 in Complex with TH588, PDB code: 4n1u was solved by R.P-A.Berntsson, A.Jemth, R.Gustafsson, L.M.Svensson, T.Helleday, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.83 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.658, 66.073, 72.477, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.4

The binding sites of Chlorine atom in the Struture of Human MTH1 in Complex with TH588 (pdb code 4n1u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Struture of Human MTH1 in Complex with TH588, PDB code: 4n1u:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Struture of Human 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 Struture of Human MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:32.6 occ:1.00 CL1 A:2GE201 0.0 32.6 1.0 C09 A:2GE201 1.7 23.2 1.0 C11 A:2GE201 2.6 22.1 1.0 C08 A:2GE201 2.8 22.0 1.0 CL2 A:2GE201 2.9 25.1 1.0 O4 A:SO4202 3.8 51.1 1.0 C05 A:2GE201 3.9 17.7 1.0 CD2 A:PHE27 4.0 25.9 1.0 C07 A:2GE201 4.0 21.0 1.0 CD2 A:TYR7 4.1 16.0 1.0 CE2 A:TYR7 4.1 17.4 1.0 CE A:MET81 4.2 19.1 1.0 C06 A:2GE201 4.5 17.3 1.0 CE2 A:PHE27 4.6 25.4 1.0 O A:PHE27 4.8 25.9 1.0

Chlorine binding site 2 out of 4 in the Struture of Human 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 Struture of Human MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:25.1 occ:1.00 CL2 A:2GE201 0.0 25.1 1.0 C11 A:2GE201 1.7 22.1 1.0 C05 A:2GE201 2.7 17.7 1.0 C09 A:2GE201 2.7 23.2 1.0 CL1 A:2GE201 2.9 32.6 1.0 C04 A:2GE201 3.1 15.7 1.0 C13 A:2GE201 3.1 14.8 1.0 CE2 A:PHE27 3.3 25.4 1.0 CD2 A:PHE27 3.5 25.9 1.0 NE1 A:TRP117 3.7 15.8 1.0 CZ2 A:TRP117 3.8 17.9 1.0 CE2 A:TRP117 3.9 16.6 1.0 O A:HOH304 3.9 21.2 1.0 C06 A:2GE201 4.0 17.3 1.0 C08 A:2GE201 4.0 22.0 1.0 CE A:MET81 4.0 19.1 1.0 C18 A:2GE201 4.2 16.5 1.0 N03 A:2GE201 4.2 13.9 1.0 C14 A:2GE201 4.3 14.2 1.0 C07 A:2GE201 4.5 21.0 1.0 CZ A:PHE27 4.6 26.9 1.0 CD1 A:TRP117 4.7 15.1 1.0 CH2 A:TRP117 4.7 18.7 1.0 CG A:PHE27 4.8 27.6 1.0 O A:PHE27 4.8 25.9 1.0 ND2 A:ASN33 4.8 13.6 1.0 C16 A:2GE201 4.9 15.8 1.0 CD2 A:TRP117 4.9 16.1 1.0 SD A:MET81 4.9 20.0 1.0

Chlorine binding site 3 out of 4 in the Struture of Human 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 Struture of Human MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:23.8 occ:1.00 CL1 B:2GE201 0.0 23.8 1.0 C09 B:2GE201 1.8 15.6 1.0 C11 B:2GE201 2.7 16.1 1.0 C08 B:2GE201 2.8 15.8 1.0 O B:HOH369 3.0 35.5 1.0 CL2 B:2GE201 3.0 20.9 1.0 O2 B:SO4202 3.4 32.3 1.0 NZ B:LYS23 3.9 16.5 1.0 C05 B:2GE201 4.0 13.4 1.0 C07 B:2GE201 4.0 14.2 1.0 CE B:MET81 4.1 14.9 1.0 CE2 B:TYR7 4.1 14.8 1.0 CD2 B:TYR7 4.2 13.8 1.0 O B:HOH372 4.2 34.2 1.0 CD2 B:PHE27 4.4 19.2 1.0 C06 B:2GE201 4.5 13.1 1.0 S B:SO4202 4.6 42.4 1.0 O4 B:SO4202 4.8 34.8 1.0 O B:HOH307 5.0 13.7 1.0 O B:PHE27 5.0 17.2 1.0

Chlorine binding site 4 out of 4 in the Struture of Human 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 Struture of Human MTH1 in Complex with TH588 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:20.9 occ:1.00 CL2 B:2GE201 0.0 20.9 1.0 C11 B:2GE201 1.7 16.1 1.0 C05 B:2GE201 2.6 13.4 1.0 C09 B:2GE201 2.7 15.6 1.0 C04 B:2GE201 3.0 12.5 1.0 CL1 B:2GE201 3.0 23.8 1.0 C13 B:2GE201 3.1 11.0 1.0 O B:HOH307 3.6 13.7 1.0 NE1 B:TRP117 3.7 13.0 1.0 CD2 B:PHE27 3.7 19.2 1.0 CE2 B:PHE27 3.7 19.0 1.0 CZ2 B:TRP117 3.8 14.4 1.0 CE B:MET81 3.8 14.9 1.0 CE2 B:TRP117 3.9 13.4 1.0 C06 B:2GE201 3.9 13.1 1.0 C08 B:2GE201 4.0 15.8 1.0 N03 B:2GE201 4.2 10.0 1.0 O2 B:SO4202 4.3 32.3 1.0 C18 B:2GE201 4.3 12.9 1.0 C14 B:2GE201 4.3 11.0 1.0 C07 B:2GE201 4.4 14.2 1.0 CD1 B:TRP117 4.6 12.1 1.0 O B:PHE27 4.7 17.2 1.0 CH2 B:TRP117 4.8 15.0 1.0 ND2 B:ASN33 4.8 10.2 1.0 C16 B:2GE201 4.9 12.3 1.0 CD2 B:TRP117 4.9 12.8 1.0 SD B:MET81 4.9 15.0 1.0 CG B:PHE27 5.0 19.8 1.0 C02 B:2GE201 5.0 9.4 1.0

H.Gad, T.Koolmeister, A.S.Jemth, S.Eshtad, S.A.Jacques, C.E.Strom, L.M.Svensson, N.Schultz, T.Lundback, B.O.Einarsdottir, A.Saleh, C.Gokturk, P.Baranczewski, R.Svensson, R.P.Berntsson, R.Gustafsson, K.Stromberg, K.Sanjiv, M.C.Jacques-Cordonnier, M.Desroses, A.L.Gustavsson, R.Olofsson, F.Johansson, E.J.Homan, O.Loseva, L.Brautigam, L.Johansson, A.Hoglund, A.Hagenkort, T.Pham, M.Altun, F.Z.Gaugaz, S.Vikingsson, B.Evers, M.Henriksson, K.S.Vallin, O.A.Wallner, L.G.Hammarstrom, E.Wiita, I.Almlof, C.Kalderen, H.Axelsson, T.Djureinovic, J.C.Puigvert, M.Haggblad, F.Jeppsson, U.Martens, C.Lundin, B.Lundgren, I.Granelli, A.J.Jensen, P.Artursson, J.A.Nilsson, P.Stenmark, M.Scobie, U.W.Berglund, T.Helleday. MTH1 Inhibition Eradicates Cancer By Preventing Sanitation of the Dntp Pool. Nature V. 508 215 2014.
ISSN: ISSN 0028-0836
PubMed: 24695224
DOI: 10.1038/NATURE13181