Magnesium in PDB 2cz6: Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide

All present enzymatic activity of Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide:
4.2.1.84;

The structure of Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide, PDB code: 2cz6 was solved by M.Nojiri, Y.Kawano, K.Hashimoto, N.Kamiya, Riken Structuralgenomics/Proteomics Initiative (Rsgi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.54 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.917, 60.477, 81.796, 90.00, 124.92, 90.00
R / Rfree (%)	15.3 / 15.7

The structure of Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Magnesium atom in the Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide (pdb code 2cz6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide, PDB code: 2cz6:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1304 b:14.1 occ:0.50 O A:HOH1519 1.9 25.5 1.0 O A:HOH1494 2.0 25.2 1.0 O A:HOH1501 2.1 27.9 1.0 O A:HOH1335 2.2 15.8 1.0 O A:HOH1356 4.1 18.4 1.0 O A:HOH1448 4.1 19.4 1.0 O A:HOH1416 4.2 23.2 1.0 O A:HOH1634 4.2 45.4 0.5 O A:HOH1634 4.7 38.3 0.5 NH1 A:ARG174 4.7 12.5 1.0 CD A:ARG174 4.8 13.6 1.0 CZ A:ARG174 4.9 12.3 1.0 NE A:ARG174 5.0 12.2 1.0 CG A:GLU179 5.0 13.7 1.0

Magnesium binding site 2 out of 4 in the Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1305 b:36.2 occ:0.50 O A:HOH1665 2.0 38.0 1.0 O A:HOH1660 2.1 33.8 1.0 O A:HOH1604 2.2 38.6 1.0 O B:HOH1546 2.2 29.3 1.0 O A:HOH1527 2.2 29.6 1.0 O B:HOH1589 4.2 32.2 1.0 O B:HOH1515 4.3 20.9 1.0 O A:HOH1523 4.4 35.0 1.0 O A:HOH1477 4.4 24.9 1.0 OE2 A:GLU92 4.4 19.2 1.0 OE1 A:GLU92 4.4 22.2 1.0 O A:HOH1435 4.5 27.2 1.0 O B:HOH1606 4.5 31.1 1.0 CD A:GLU92 4.9 17.7 1.0

Magnesium binding site 3 out of 4 in the Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1306 b:15.0 occ:0.50 O A:HOH1569 2.4 35.8 1.0 O A:HOH1472 2.5 24.1 1.0 O A:GLY180 4.0 14.2 1.0 OE1 A:GLN185 4.1 16.8 1.0 O A:HOH1379 4.3 16.9 1.0 O A:HOH1538 4.4 34.2 1.0 O A:HOH1573 4.5 36.2 1.0 C A:GLY180 5.0 12.8 1.0

Magnesium binding site 4 out of 4 in the Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Complex of Inactive Fe-Type Nhase with Cyclohexyl Isocyanide within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1303 b:5.5 occ:0.50 O B:HOH1363 1.9 13.3 1.0 O B:HOH1409 2.0 13.5 1.0 O B:HOH1414 2.0 11.4 1.0 O B:HOH1449 2.1 17.0 1.0 O B:HOH1412 2.1 9.3 0.5 O B:HOH1322 2.4 8.4 1.0 O B:HOH1574 4.0 22.8 1.0 O B:HOH1385 4.0 13.9 1.0 O B:HOH1569 4.3 21.3 1.0 O B:ASP6 4.4 6.6 1.0 OD2 B:ASP6 4.4 7.2 1.0 O B:HOH1342 4.4 9.4 1.0 CB B:ASP6 4.4 5.8 1.0 O B:GLY3 4.4 5.7 1.0 O B:ASP2 4.5 6.2 1.0 CB B:ALA144 4.5 6.3 1.0 CB B:ASP2 4.5 5.6 1.0 OD1 B:ASP2 4.6 8.3 1.0 C B:ASP2 4.6 5.9 1.0 CG B:ASP6 4.6 5.5 1.0 CG B:ASP2 4.7 7.2 1.0 CA B:ASP2 4.7 5.7 1.0

M.Nojiri, Y.Kawano, K.Hashimoto, N.Kamiya. X-Ray Snap Shots of Inhibitor Binding Process in Photo-Reactive Nitrile Hydratase To Be Published.