Magnesium in PDB 4wji: Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine

The structure of Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine, PDB code: 4wji was solved by I.G.Shabalin, D.R.Cooper, J.Hou, M.D.Zimmerman, M.Stead, B.S.Hillerich, M.Ahmed, J.Hammonds, J.Bonanno, R.Seidel, S.C.Almo, W.Minor, New Yorkstructural Genomics Research Consortium (Nysgrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	76.409, 68.891, 51.097, 90.00, 94.34, 90.00
R / Rfree (%)	11.5 / 15.9

The structure of Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine (pdb code 4wji). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine, PDB code: 4wji:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:44.9 occ:1.00 O A:HOH635 1.9 48.6 1.0 O A:HOH662 2.0 48.5 1.0 O A:HOH648 2.2 42.8 1.0 O A:HOH587 2.3 27.9 1.0 O A:HOH611 2.4 39.7 1.0 NE2 A:HIS88 2.4 22.5 1.0 CE1 A:HIS88 3.3 25.9 1.0 CD2 A:HIS88 3.5 17.5 1.0 CB A:ALA60 4.5 15.5 1.0 ND1 A:HIS88 4.5 24.2 1.0 O A:GLU84 4.6 14.9 1.0 CG A:HIS88 4.6 14.7 1.0 O A:HOH658 4.6 51.6 1.0 O A:HOH556 4.7 18.1 1.0 O A:HOH667 4.9 60.1 1.0 OE2 A:GLU84 4.9 50.8 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:25.1 occ:1.00 O A:HOH634 1.9 44.1 1.0 O A:HOH613 2.0 22.4 1.0 O A:HOH651 2.0 37.3 1.0 O A:HOH616 2.1 28.0 1.0 O A:HOH649 2.1 42.3 1.0 O A:HOH636 2.2 46.0 1.0 O A:LEU89 3.9 13.2 1.0 OD2 A:ASP116 4.1 25.9 1.0 O A:ALA87 4.3 17.1 1.0 OD1 A:ASP116 4.3 27.7 1.0 CG A:PRO114 4.5 21.8 1.0 O A:ALA86 4.5 13.3 1.0 CG A:ASP116 4.7 19.3 1.0 CB A:PRO114 4.7 24.8 1.0 C A:ALA87 4.7 13.7 1.0 O A:HOH650 4.8 31.8 1.0 O A:HOH409 4.9 34.6 1.0 CA A:ALA87 5.0 14.1 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg305 b:25.0 occ:1.00 O A:HOH404 2.0 30.4 1.0 OD1 A:ASP257 2.0 22.7 1.0 O A:HOH455 2.0 25.4 1.0 O A:HOH535 2.0 35.0 1.0 O A:HOH482 2.0 34.6 1.0 O A:HOH479 2.2 35.3 1.0 CG A:ASP257 3.1 22.4 1.0 OD2 A:ASP257 3.4 31.3 1.0 O A:HOH537 4.2 32.0 1.0 O A:ARG253 4.4 13.5 1.0 O A:HOH522 4.4 59.3 1.0 CB A:ASP257 4.4 15.8 1.0 N A:ASP257 4.7 13.7 1.0 CA A:ASP257 4.7 13.9 1.0 CB A:GLU256 4.8 19.0 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp and Tyrosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg306 b:37.9 occ:1.00 O A:HOH674 2.0 54.0 1.0 O A:HOH623 2.1 39.9 1.0 O A:HOH652 2.1 54.6 1.0 O A:HOH603 2.3 47.9 1.0 O A:HOH653 2.3 46.2 1.0 O A:HOH629 2.3 52.2 1.0 O A:HOH527 4.1 42.3 1.0 O A:HOH622 4.3 30.9 1.0 O A:HIS112 4.4 16.6 1.0 O A:PRO111 4.4 17.4 1.0 CA A:HIS112 4.5 12.5 1.0 ND1 A:HIS112 4.6 16.2 1.0 O A:HOH606 4.8 45.7 1.0 C A:HIS112 4.9 14.0 1.0

I.G.Shabalin, D.R.Cooper, J.Hou, M.D.Zimmerman, W.Minor. Crystal Structure of Cyclohexadienyl Dehydrogenase From Sinorhizobium Meliloti in Complex with Nadp To Be Published.