Magnesium in PDB 2ps2: Crystal Structure of Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae

The structure of Crystal Structure of Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae, PDB code: 2ps2 was solved by A.A.Fedorov, R.Toro, E.V.Fedorov, J.M.Sauder, S.K.Burley, S.C.Almo, Newyork Sgx Research Center For Structural Genomics (Nysgxrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.77 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.865, 94.865, 330.673, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 20.9

The binding sites of Magnesium atom in the Crystal Structure of Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae (pdb code 2ps2). 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 Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae, PDB code: 2ps2:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae


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 Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:19.2 occ:1.00 O A:HOH605 2.0 16.5 1.0 O A:HOH607 2.0 24.8 1.0 OD2 A:ASP196 2.2 18.3 1.0 OE2 A:GLU222 2.2 20.2 1.0 OD2 A:ASP245 2.2 15.5 1.0 O A:HOH606 2.3 21.4 1.0 CG A:ASP196 3.1 18.3 1.0 CG A:ASP245 3.2 17.9 1.0 CD A:GLU222 3.3 21.4 1.0 OD1 A:ASP196 3.4 19.7 1.0 CB A:ASP245 3.6 16.7 1.0 OD2 A:ASP267 3.6 18.3 1.0 CG A:GLU222 3.8 17.6 1.0 O A:HOH542 3.8 30.3 1.0 ND2 A:ASN198 4.0 23.6 1.0 NZ A:LYS269 4.0 25.0 1.0 OE1 A:GLU246 4.1 20.8 1.0 OH A:TYR60 4.1 41.3 1.0 OE1 A:GLU222 4.3 21.3 1.0 OD1 A:ASP245 4.3 17.6 1.0 CB A:ASP196 4.4 16.8 1.0 CE A:LYS269 4.6 22.9 1.0 CG A:ASP267 4.6 18.6 1.0 CB A:GLU222 4.9 16.4 1.0 CB A:ASP267 4.9 15.3 1.0 CG A:ASN198 5.0 25.8 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae


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 Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg401 b:23.6 occ:1.00 O B:HOH567 1.8 24.1 1.0 O B:HOH568 2.0 18.9 1.0 OD2 B:ASP245 2.1 16.4 1.0 OE2 B:GLU222 2.2 19.4 1.0 O B:HOH566 2.2 22.3 1.0 OD2 B:ASP196 2.3 20.8 1.0 CG B:ASP245 3.1 17.5 1.0 CG B:ASP196 3.2 21.0 1.0 CD B:GLU222 3.3 19.8 1.0 OD2 B:ASP267 3.5 18.2 1.0 OD1 B:ASP196 3.5 20.2 1.0 CB B:ASP245 3.5 16.6 1.0 NZ B:LYS269 3.7 25.9 1.0 CG B:GLU222 3.9 16.8 1.0 O B:HOH501 4.0 34.5 1.0 ND2 B:ASN198 4.1 26.8 1.0 OE1 B:GLU246 4.1 22.9 1.0 OD1 B:ASP245 4.2 17.3 1.0 OE1 B:GLU222 4.3 21.6 1.0 CE B:LYS269 4.3 23.4 1.0 CG B:ASP267 4.4 16.9 1.0 CB B:ASP196 4.6 18.7 1.0 CB B:ASP267 4.9 14.7 1.0 CB B:GLU222 4.9 16.5 1.0 CD B:GLU246 5.0 26.3 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae


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 Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg401 b:23.3 occ:1.00 O C:HOH622 2.0 27.1 1.0 OD2 C:ASP196 2.0 18.8 1.0 O C:HOH623 2.1 21.4 1.0 O C:HOH621 2.2 17.3 1.0 OE2 C:GLU222 2.3 21.8 1.0 OD2 C:ASP245 2.3 17.4 1.0 CG C:ASP196 3.0 19.5 1.0 CG C:ASP245 3.3 18.8 1.0 CD C:GLU222 3.3 17.9 1.0 OD1 C:ASP196 3.4 17.2 1.0 OD2 C:ASP267 3.7 17.2 1.0 O C:HOH535 3.7 27.3 1.0 CB C:ASP245 3.8 16.8 1.0 CG C:GLU222 3.9 17.4 1.0 NZ C:LYS269 3.9 29.8 1.0 ND2 C:ASN198 4.1 26.8 1.0 OE1 C:GLU246 4.3 22.1 1.0 OE1 C:GLU222 4.3 20.2 1.0 CB C:ASP196 4.3 18.5 1.0 OE2 C:GLU246 4.4 29.1 1.0 OD1 C:ASP245 4.4 17.6 1.0 CE C:LYS269 4.5 26.3 1.0 CG C:ASP267 4.6 17.9 1.0 CD C:GLU246 4.8 23.6 1.0 CB C:GLU222 4.8 15.8 1.0 CG C:ASN198 5.0 26.2 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae


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 Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg401 b:25.0 occ:1.00 O D:HOH595 1.8 28.7 1.0 OE2 D:GLU222 2.2 22.1 1.0 O D:HOH596 2.2 27.2 1.0 OD2 D:ASP196 2.2 24.0 1.0 O D:HOH594 2.3 22.1 1.0 OD2 D:ASP245 2.3 18.3 1.0 CG D:ASP196 3.1 21.3 1.0 CD D:GLU222 3.2 23.2 1.0 CG D:ASP245 3.3 17.3 1.0 OD2 D:ASP267 3.4 21.5 1.0 OD1 D:ASP196 3.5 19.6 1.0 CB D:ASP245 3.7 16.6 1.0 O D:HOH524 3.8 30.4 1.0 CG D:GLU222 3.8 19.2 1.0 NZ D:LYS269 3.8 29.6 1.0 OE1 D:GLU222 4.2 25.6 1.0 CG D:ASP267 4.4 20.9 1.0 CB D:ASP196 4.4 18.0 1.0 ND2 D:ASN198 4.4 27.3 1.0 OD1 D:ASP245 4.4 19.2 1.0 OE1 D:GLU246 4.5 21.4 1.0 OE2 D:GLU246 4.6 31.8 1.0 CB D:GLU222 4.8 17.9 1.0 CB D:ASP267 4.8 17.8 1.0 O D:HOH589 4.8 34.6 1.0 CE D:LYS269 4.9 24.4 1.0 O D:HOH567 5.0 38.4 1.0

A.A.Fedorov, R.Toro, E.V.Fedorov, J.M.Sauder, S.K.Burley, S.C.Almo. Crystal Structure of Putative Mandelate Racemase/Muconate Lactonizing Enzyme From Aspergillus Oryzae. To Be Published.