Magnesium in PDB 3pwg: Crystal Structure of the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate

The structure of Crystal Structure of the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate, PDB code: 3pwg was solved by A.A.Fedorov, E.V.Fedorov, T.Lukk, J.A.Gerlt, S.C.Almo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.87 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	99.124, 130.658, 158.011, 90.00, 90.00, 90.00
R / Rfree (%)	23.1 / 28

The binding sites of Magnesium atom in the Crystal Structure of the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate (pdb code 3pwg). 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 the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate, PDB code: 3pwg:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate


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 the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg447 b:49.4 occ:1.00 OD1 A:ASN289 2.0 40.7 1.0 O A:HOH502 2.2 37.2 1.0 OD1 A:ASP235 2.2 40.3 1.0 OE2 A:GLU260 2.3 43.8 1.0 O6A A:GLR448 2.4 49.1 1.0 O6B A:GLR448 2.4 44.7 1.0 C6 A:GLR448 2.7 53.0 1.0 CG A:ASP235 3.0 39.7 1.0 CD A:GLU260 3.1 44.1 1.0 CG A:ASN289 3.2 42.7 1.0 OD2 A:ASP235 3.3 39.6 1.0 CG A:GLU260 3.6 35.1 1.0 NZ A:LYS205 3.9 42.6 1.0 ND2 A:ASN289 3.9 40.9 1.0 OD2 A:ASP261 3.9 35.6 1.0 ND2 A:ASN237 4.1 47.8 1.0 OE1 A:GLU260 4.2 44.0 1.0 C5 A:GLR448 4.2 50.4 1.0 CB A:ASP235 4.2 36.0 1.0 CB A:ASN289 4.3 40.0 1.0 NZ A:LYS207 4.4 36.2 1.0 N A:ASN289 4.5 33.8 1.0 OD1 A:ASN237 4.6 42.2 1.0 CG A:ASN237 4.6 50.5 1.0 CE A:LYS205 4.7 42.3 1.0 CD2 A:HIS339 4.8 46.0 1.0 CB A:GLU260 4.8 35.5 1.0 CA A:ASN289 5.0 40.1 1.0 CG A:ASP261 5.0 36.2 1.0 CD1 A:LEU311 5.0 36.8 1.0 OH A:TYR150 5.0 48.5 1.0 O5 A:GLR448 5.0 48.8 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate


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 the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg447 b:46.4 occ:1.00 OD1 B:ASN289 2.2 42.3 1.0 OD1 B:ASP235 2.3 37.7 1.0 O6A B:GLR448 2.3 48.4 1.0 O B:HOH514 2.3 40.9 1.0 OE2 B:GLU260 2.3 45.1 1.0 O6B B:GLR448 2.4 47.3 1.0 C6 B:GLR448 2.7 49.3 1.0 CG B:ASN289 2.9 41.2 1.0 ND2 B:ASN289 3.1 39.5 1.0 CG B:ASP235 3.2 39.6 1.0 CD B:GLU260 3.4 43.5 1.0 OD2 B:ASP235 3.5 37.9 1.0 CG B:GLU260 3.7 36.2 1.0 OD2 B:ASP261 3.8 33.8 1.0 ND2 B:ASN237 3.9 43.9 1.0 C5 B:GLR448 4.2 45.4 1.0 NZ B:LYS205 4.3 47.8 1.0 NZ B:LYS207 4.3 38.1 1.0 CB B:ASN289 4.3 38.0 1.0 OE1 B:GLU260 4.5 42.4 1.0 N B:ASN289 4.5 37.5 1.0 CD2 B:HIS339 4.5 42.8 1.0 CB B:ASP235 4.5 38.8 1.0 CG B:ASN237 4.7 43.1 1.0 CG B:ASP261 4.9 38.5 1.0 CA B:ASN289 4.9 40.8 1.0 OD1 B:ASN237 4.9 37.5 1.0 C4 B:GLR448 5.0 45.5 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate


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 the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg447 b:57.4 occ:1.00 O C:HOH474 2.3 51.1 1.0 OD1 C:ASP235 2.4 47.2 1.0 O6A C:GLR448 2.4 63.1 1.0 OD1 C:ASN289 2.4 61.6 1.0 OE2 C:GLU260 2.5 54.0 1.0 O6B C:GLR448 2.7 53.7 1.0 ND2 C:ASN289 2.9 49.4 1.0 CG C:ASN289 2.9 54.6 1.0 C6 C:GLR448 3.0 64.2 1.0 CG C:ASP235 3.2 47.1 1.0 OD2 C:ASP235 3.3 42.5 1.0 CD C:GLU260 3.4 48.1 1.0 ND2 C:ASN237 3.6 58.1 1.0 CG C:GLU260 3.7 41.6 1.0 OD2 C:ASP261 3.8 41.7 1.0 CB C:ASN289 4.2 47.2 1.0 NZ C:LYS207 4.3 51.2 1.0 NZ C:LYS205 4.4 56.6 1.0 OE1 C:GLU260 4.4 49.3 1.0 N C:ASN289 4.5 42.1 1.0 C5 C:GLR448 4.5 60.6 1.0 CG C:ASN237 4.5 55.6 1.0 CB C:ASP235 4.6 44.4 1.0 CG C:MET290 4.8 43.4 1.0 CG C:ASP261 4.8 43.2 1.0 CA C:ASN289 4.8 43.5 1.0 SD C:MET290 4.9 49.7 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate


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 the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D- Glucarate within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg447 b:56.1 occ:1.00 OD1 D:ASN289 2.3 57.4 1.0 OE2 D:GLU260 2.4 57.7 1.0 O6A D:GLR448 2.4 62.6 1.0 O D:HOH463 2.4 52.5 1.0 OD1 D:ASP235 2.5 50.5 1.0 O6B D:GLR448 2.8 57.1 1.0 OD2 D:ASP235 3.0 47.5 1.0 C6 D:GLR448 3.0 65.2 1.0 CG D:ASP235 3.0 52.3 1.0 CD D:GLU260 3.3 49.9 1.0 CG D:ASN289 3.3 59.3 1.0 ND2 D:ASN237 3.6 62.6 1.0 CG D:GLU260 3.7 51.8 1.0 ND2 D:ASN289 3.8 55.2 1.0 OD2 D:ASP261 3.9 46.9 1.0 OE1 D:GLU260 4.4 52.7 1.0 CG D:ASN237 4.4 57.5 1.0 CB D:ASP235 4.5 50.0 1.0 C5 D:GLR448 4.5 67.4 1.0 CB D:ASN289 4.6 48.2 1.0 CG D:MET290 4.6 49.2 1.0 SD D:MET290 4.6 48.6 1.0 NZ D:LYS207 4.6 58.1 1.0 N D:ASN289 4.6 48.6 1.0 OD1 D:ASN237 4.7 62.5 1.0 NZ D:LYS205 4.8 61.4 1.0 CG D:ASP261 4.8 49.8 1.0 CB D:GLU260 4.9 49.3 1.0

A.A.Fedorov, E.V.Fedorov, T.Lukk, J.A.Gerlt, S.C.Almo. Crystal Structure of the Mutant S29G.P34A of D-Glucarate Dehydratase From Escherichia Coli Complexed with Product 5-Keto-4-Deoxy-D-Glucarate To Be Published.