Magnesium in PDB 6eoi: Reductive Aminase From Aspergillus Terreus in Complex with Nadph and Ethyl-5-Oxohexanoate

The structure of Reductive Aminase From Aspergillus Terreus in Complex with Nadph and Ethyl-5-Oxohexanoate, PDB code: 6eoi was solved by M.Sharma, J.Mangas-Sanchez, N.J.Turner, G.Grogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.52 / 1.76
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.128, 165.040, 46.527, 90.00, 105.36, 90.00
R / Rfree (%)	18.2 / 22.9

The binding sites of Magnesium atom in the Reductive Aminase From Aspergillus Terreus in Complex with Nadph and Ethyl-5-Oxohexanoate (pdb code 6eoi). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Reductive Aminase From Aspergillus Terreus in Complex with Nadph and Ethyl-5-Oxohexanoate, PDB code: 6eoi:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Reductive Aminase From Aspergillus Terreus in Complex with Nadph and Ethyl-5-Oxohexanoate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Reductive Aminase From Aspergillus Terreus in Complex with Nadph and Ethyl-5-Oxohexanoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:33.3 occ:1.00 O A:THR100 2.9 22.9 1.0 ND2 A:ASN74 3.0 24.3 1.0 OG A:SER172 3.0 24.8 1.0 C A:GLY99 3.1 27.8 1.0 CE1 A:HIS120 3.2 22.9 1.0 NE2 A:HIS120 3.2 26.0 1.0 CA A:GLY99 3.3 25.0 1.0 N A:THR100 3.4 26.0 1.0 O A:GLY99 3.5 23.0 1.0 CB A:ALA104 3.5 24.4 1.0 N A:GLY99 3.6 22.6 1.0 C A:THR100 3.7 24.5 1.0 N A:ALA104 3.8 24.6 1.0 ND1 A:HIS120 3.9 24.1 1.0 CB A:SER172 3.9 26.5 1.0 CD2 A:HIS120 3.9 21.4 1.0 CA A:ALA104 4.0 23.8 1.0 CA A:THR100 4.1 25.8 1.0 CG A:ASN74 4.1 26.5 1.0 CG A:HIS120 4.3 23.6 1.0 CB A:GLN103 4.3 29.5 1.0 O A:THR97 4.4 25.5 1.0 OE1 A:GLN103 4.4 26.4 1.0 OD1 A:ASN74 4.5 24.0 1.0 O A:HOH439 4.6 24.7 1.0 C A:GLN103 4.6 24.2 1.0 C A:ASN98 4.6 25.1 1.0 O A:HOH413 4.7 26.9 1.0 N A:PRO101 4.7 24.9 1.0 CA A:GLN103 5.0 28.1 1.0

Magnesium binding site 2 out of 2 in the Reductive Aminase From Aspergillus Terreus in Complex with Nadph and Ethyl-5-Oxohexanoate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Reductive Aminase From Aspergillus Terreus in Complex with Nadph and Ethyl-5-Oxohexanoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:37.4 occ:1.00 O B:THR100 2.8 27.3 1.0 OG B:SER172 2.9 27.5 1.0 ND2 B:ASN74 3.0 25.4 1.0 C B:GLY99 3.1 27.8 1.0 CE1 B:HIS120 3.3 29.5 1.0 NE2 B:HIS120 3.3 27.9 1.0 CA B:GLY99 3.3 26.0 1.0 N B:THR100 3.4 27.8 1.0 O B:GLY99 3.4 27.6 1.0 CB B:ALA104 3.5 30.1 1.0 C B:THR100 3.6 29.6 1.0 N B:ALA104 3.7 26.4 1.0 CB B:SER172 3.8 28.1 1.0 N B:GLY99 3.8 27.5 1.0 ND1 B:HIS120 3.9 32.6 1.0 CD2 B:HIS120 4.0 25.6 1.0 CA B:ALA104 4.0 27.5 1.0 CA B:THR100 4.1 26.9 1.0 CG B:ASN74 4.2 26.0 1.0 CB B:GLN103 4.3 33.4 1.0 CG B:HIS120 4.3 30.0 1.0 OE1 B:GLN103 4.4 27.9 1.0 O B:THR97 4.5 26.8 1.0 O B:HOH422 4.5 30.2 1.0 O B:HOH408 4.5 29.0 1.0 C B:GLN103 4.6 30.1 1.0 N B:PRO101 4.6 31.9 1.0 OD1 B:ASN74 4.6 28.0 1.0 C B:ASN98 4.7 25.5 1.0 CA B:GLN103 4.9 30.2 1.0 CA B:PRO101 5.0 31.7 1.0

M.Sharma, J.Mangas-Sanchez, N.J.Turner, G.Grogan. A Mechanism For Reductive Amination Catalyzed By Fungal Reductive Aminases Acs Catalysis 2018.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.8B03491