Molybdenum in PDB 3k7r: Crystal Structure of [Tm][CUATX1]3

The structure of Crystal Structure of [Tm][CUATX1]3, PDB code: 3k7r was solved by Y.Xue, H.M.Alvarez, C.D.Robinson, A.Mondragon, T.V.O'halloran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.42 / 2.28
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	109.887, 182.242, 52.722, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 25.6

The structure of Crystal Structure of [Tm][CUATX1]3 also contains other interesting chemical elements:

Copper

(Cu)

16 atoms

The binding sites of Molybdenum atom in the Crystal Structure of [Tm][CUATX1]3 (pdb code 3k7r). This binding sites where shown within 5.0 Angstroms radius around Molybdenum atom.
In total 4 binding sites of Molybdenum where determined in the Crystal Structure of [Tm][CUATX1]3, PDB code: 3k7r:
Jump to Molybdenum binding site number: 1; 2; 3; 4;

Molybdenum binding site 1 out of 4 in the Crystal Structure of [Tm][CUATX1]3


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 1 of Crystal Structure of [Tm][CUATX1]3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mo75 b:30.1 occ:1.00 MO1 C:4SM75 0.0 30.1 1.0 S2 C:4SM75 2.2 27.4 1.0 S1 C:4SM75 2.2 28.3 1.0 S4 C:4SM75 2.2 32.1 1.0 S3 C:4SM75 2.2 30.7 1.0 CU A:CU74 2.8 29.8 1.0 CU C:CU74 2.8 29.7 1.0 CU B:CU74 2.8 26.7 1.0 CU A:CU75 3.9 31.2 1.0 NZ A:LYS65 4.1 24.9 1.0 NZ C:LYS65 4.1 29.9 1.0 SG C:CYS18 4.2 25.2 1.0 SG A:CYS18 4.2 24.8 1.0 SG B:CYS18 4.2 25.0 1.0 NZ B:LYS65 4.3 24.4 1.0 SG C:CYS15 4.5 23.7 1.0 SG A:CYS15 4.5 22.2 1.0 SG B:CYS15 4.6 22.1 1.0 O A:HOH235 5.0 35.0 1.0 O A:HOH313 5.0 45.1 1.0

Molybdenum binding site 2 out of 4 in the Crystal Structure of [Tm][CUATX1]3


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 2 of Crystal Structure of [Tm][CUATX1]3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mo76 b:27.6 occ:1.00 MO1 D:4SM76 0.0 27.6 1.0 S4 D:4SM76 2.2 31.2 1.0 S1 D:4SM76 2.2 28.6 1.0 S2 D:4SM76 2.2 30.7 1.0 S3 D:4SM76 2.2 25.2 1.0 CU D:CU74 2.8 27.9 1.0 CU E:CU74 2.8 27.9 1.0 CU F:CU74 2.8 28.0 1.0 CU D:CU75 3.8 27.6 1.0 SG E:CYS18 4.2 23.4 1.0 NZ F:LYS65 4.2 29.5 1.0 SG F:CYS18 4.2 23.9 1.0 SG D:CYS18 4.2 22.1 1.0 NZ E:LYS65 4.2 23.9 1.0 NZ D:LYS65 4.4 24.5 1.0 SG D:CYS15 4.5 18.3 1.0 SG E:CYS15 4.5 20.6 1.0 SG F:CYS15 4.5 22.9 1.0 O D:HOH318 4.9 38.8 1.0

Molybdenum binding site 3 out of 4 in the Crystal Structure of [Tm][CUATX1]3


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 3 of Crystal Structure of [Tm][CUATX1]3 within 5.0Å range: probe atom residue distance (Å) B Occ I:Mo75 b:31.8 occ:1.00 MO1 I:4SM75 0.0 31.8 1.0 S3 I:4SM75 2.2 31.6 1.0 S2 I:4SM75 2.2 31.4 1.0 S1 I:4SM75 2.2 29.4 1.0 S4 I:4SM75 2.3 35.4 1.0 CU G:CU74 2.8 29.1 1.0 CU H:CU74 2.8 30.5 1.0 CU I:CU74 2.8 28.6 1.0 CU G:CU75 3.9 27.8 1.0 SG G:CYS18 4.1 24.1 1.0 NZ I:LYS65 4.2 24.1 1.0 SG I:CYS18 4.3 20.1 1.0 SG H:CYS18 4.3 23.1 1.0 NZ H:LYS65 4.4 26.8 1.0 SG G:CYS15 4.5 22.8 1.0 SG I:CYS15 4.5 18.6 1.0 SG H:CYS15 4.5 19.3 1.0 NZ G:LYS65 4.8 28.6 1.0

Molybdenum binding site 4 out of 4 in the Crystal Structure of [Tm][CUATX1]3


Mono view


Stereo pair view

A full contact list of Molybdenum with other atoms in the Mo binding site number 4 of Crystal Structure of [Tm][CUATX1]3 within 5.0Å range: probe atom residue distance (Å) B Occ J:Mo76 b:25.9 occ:1.00 MO1 J:4SM76 0.0 25.9 1.0 S4 J:4SM76 2.2 27.9 1.0 S1 J:4SM76 2.2 28.2 1.0 S3 J:4SM76 2.2 29.4 1.0 S2 J:4SM76 2.2 24.9 1.0 CU K:CU74 2.7 26.9 1.0 CU L:CU74 2.8 23.4 1.0 CU J:CU74 2.8 27.5 1.0 CU J:CU75 4.0 26.5 1.0 SG J:CYS18 4.1 23.2 1.0 SG L:CYS18 4.1 19.4 1.0 NZ L:LYS65 4.2 26.9 1.0 SG K:CYS18 4.2 20.9 1.0 NZ J:LYS65 4.2 28.1 1.0 NZ K:LYS65 4.3 28.5 1.0 SG L:CYS15 4.4 19.4 1.0 SG J:CYS15 4.5 19.8 1.0 SG K:CYS15 4.6 19.3 1.0 O K:HOH321 4.8 37.8 1.0 O J:HOH224 5.0 36.7 1.0 O K:HOH157 5.0 32.1 1.0

H.M.Alvarez, Y.Xue, C.D.Robinson, M.A.Canalizo-Hernandez, R.G.Marvin, R.A.Kelly, A.Mondragon, J.E.Penner-Hahn, T.V.O'halloran. Tetrathiomolybdate Inhibits Copper Trafficking Proteins Through Metal Cluster Formation. Science V. 327 331 2010.
ISSN: ISSN 0036-8075
PubMed: 19965379
DOI: 10.1126/SCIENCE.1179907