Magnesium in PDB 3mqt: Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana

The structure of Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana, PDB code: 3mqt was solved by R.Agarwal, S.K.Burley, S.Swaminathan, New York Sgx Research Center Forstructural Genomics (Nysgxrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.33 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	111.164, 146.142, 158.710, 98.47, 96.80, 105.04
R / Rfree (%)	18.5 / 21.3

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>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Magnesium atom in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana (pdb code 3mqt). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 12 binding sites of Magnesium where determined in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana, PDB code: 3mqt:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


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 A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1243 b:29.3 occ:1.00 O A:HOH446 1.9 19.8 1.0 OE2 A:GLU233 2.2 27.0 1.0 OE2 A:GLU259 2.3 22.5 1.0 O A:HOH985 2.3 13.0 1.0 OD2 A:ASP206 3.0 23.1 1.0 CD A:GLU259 3.4 21.2 1.0 CD A:GLU233 3.4 23.8 1.0 CG A:ASP206 3.6 19.4 1.0 ND1 A:HIS309 3.9 17.9 1.0 OD1 A:ASP206 3.9 18.0 1.0 OE1 A:GLU259 4.0 21.3 1.0 NZ A:LYS172 4.0 9.7 1.0 CE1 A:HIS309 4.0 15.4 1.0 OE1 A:GLU233 4.1 16.5 1.0 O A:HOH1425 4.1 34.6 1.0 CG A:GLU259 4.5 20.2 1.0 CG A:GLU233 4.5 16.2 1.0 CB A:ASP206 4.7 15.8 1.0 CE A:LYS172 4.7 7.9 1.0

Magnesium binding site 2 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


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 A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg395 b:25.0 occ:1.00 O D:HOH1464 1.8 26.9 1.0 O D:HOH1474 2.1 22.8 1.0 OE2 D:GLU259 2.2 26.1 1.0 O D:HOH780 2.3 8.2 1.0 OE2 D:GLU233 2.4 22.6 1.0 OD2 D:ASP206 2.9 23.8 1.0 CD D:GLU259 3.2 21.5 1.0 CG D:ASP206 3.6 19.0 1.0 CD D:GLU233 3.7 14.8 1.0 OE1 D:GLU259 3.7 23.2 1.0 ND1 D:HIS309 3.8 16.3 1.0 CE1 D:HIS309 3.8 15.7 1.0 OD1 D:ASP206 3.9 13.8 1.0 NZ D:LYS172 4.3 8.1 1.0 OE1 D:GLU233 4.3 9.3 1.0 CG D:GLU259 4.4 16.5 1.0 CG D:GLU233 4.7 11.2 1.0 CB D:ASP206 4.8 13.4 1.0 CD2 D:LEU208 4.9 15.0 1.0 CE D:LYS172 5.0 5.0 1.0

Magnesium binding site 3 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


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 A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg395 b:28.6 occ:1.00 OE2 E:GLU259 2.2 21.4 1.0 OE2 E:GLU233 2.3 29.6 1.0 OD2 E:ASP206 2.6 24.3 1.0 CD E:GLU259 3.3 17.0 1.0 CD E:GLU233 3.5 22.5 1.0 CG E:ASP206 3.6 19.3 1.0 OE1 E:GLU259 3.9 25.2 1.0 ND1 E:HIS309 3.9 18.1 1.0 OD1 E:ASP206 4.0 17.3 1.0 NZ E:LYS172 4.1 12.9 1.0 CE1 E:HIS309 4.1 11.0 1.0 OE1 E:GLU233 4.1 18.4 1.0 CG E:GLU259 4.5 17.2 1.0 CG E:GLU233 4.5 15.6 1.0 CB E:ASP206 4.7 14.6 1.0 CE E:LYS172 4.7 6.8 1.0 CD2 E:LEU208 5.0 19.1 1.0

Magnesium binding site 4 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


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 A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg1460 b:8.7 occ:0.50 O F:HOH578 2.1 8.9 1.0 OE2 F:GLU259 2.2 24.6 1.0 OE2 F:GLU233 2.4 29.9 1.0 OD2 F:ASP206 2.8 28.6 1.0 CD F:GLU259 3.2 21.8 1.0 CG F:ASP206 3.6 21.0 1.0 CD F:GLU233 3.6 22.0 1.0 OE1 F:GLU259 3.7 23.4 1.0 OD1 F:ASP206 3.9 24.0 1.0 ND1 F:HIS309 4.0 17.9 1.0 CE1 F:HIS309 4.0 18.3 1.0 O F:HOH896 4.2 19.3 1.0 OE1 F:GLU233 4.4 16.7 1.0 NZ F:LYS172 4.4 10.3 1.0 CG F:GLU259 4.5 16.4 1.0 CD2 F:LEU208 4.6 19.8 1.0 CG F:GLU233 4.6 19.4 1.0 CB F:ASP206 4.6 14.5 1.0

Magnesium binding site 5 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ G:Mg395 b:10.7 occ:0.50 OE2 G:GLU233 2.2 23.0 1.0 OE2 G:GLU259 2.3 24.4 1.0 O G:HOH1467 2.4 14.0 1.0 OD2 G:ASP206 2.8 27.1 1.0 CG G:ASP206 3.4 20.1 1.0 CD G:GLU259 3.4 22.5 1.0 CD G:GLU233 3.4 23.0 1.0 OD1 G:ASP206 3.6 24.4 1.0 OE1 G:GLU259 3.8 22.8 1.0 ND1 G:HIS309 4.0 9.9 1.0 CE1 G:HIS309 4.0 8.8 1.0 NZ G:LYS172 4.0 7.5 1.0 OE1 G:GLU233 4.0 22.6 1.0 O G:HOH1419 4.1 29.6 1.0 CB G:ASP206 4.5 13.2 1.0 CG G:GLU233 4.5 19.0 1.0 CG G:GLU259 4.6 16.5 1.0 CE G:LYS172 4.7 9.4 1.0 CD2 G:LEU208 5.0 20.8 1.0

Magnesium binding site 6 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ H:Mg626 b:22.1 occ:1.00 O H:HOH396 1.9 20.0 1.0 O H:HOH1461 2.0 24.7 1.0 OE2 H:GLU233 2.1 23.9 1.0 OE2 H:GLU259 2.2 20.7 1.0 OD2 H:ASP206 2.3 19.4 1.0 O H:HOH1468 2.3 13.6 1.0 CG H:ASP206 3.2 17.0 1.0 CD H:GLU233 3.3 17.7 1.0 CD H:GLU259 3.3 19.3 1.0 OD1 H:ASP206 3.5 16.4 1.0 OE1 H:GLU259 3.7 16.7 1.0 OE1 H:GLU233 4.0 15.3 1.0 NZ H:LYS172 4.1 9.0 1.0 ND1 H:HIS309 4.2 9.1 1.0 CE1 H:HIS309 4.3 11.1 1.0 CG H:GLU233 4.3 13.6 1.0 CB H:ASP206 4.5 13.5 1.0 CG H:GLU259 4.6 15.3 1.0 CE H:LYS172 4.7 9.3 1.0 CD2 H:LEU208 4.8 19.0 1.0

Magnesium binding site 7 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ K:Mg683 b:3.9 occ:0.50 OE2 K:GLU233 2.1 27.3 1.0 O K:HOH396 2.1 23.1 1.0 OE2 K:GLU259 2.3 22.9 1.0 OD2 K:ASP206 2.4 23.3 1.0 O K:HOH1466 2.6 15.5 1.0 CD K:GLU233 3.3 20.8 1.0 CG K:ASP206 3.5 19.4 1.0 CD K:GLU259 3.5 22.9 1.0 NZ K:LYS172 3.7 12.2 1.0 ND1 K:HIS309 3.9 19.1 1.0 OE1 K:GLU233 3.9 20.0 1.0 O K:HOH753 4.0 29.0 1.0 CE1 K:HIS309 4.1 14.6 1.0 OD1 K:ASP206 4.1 20.9 1.0 OE1 K:GLU259 4.1 25.9 1.0 CE K:LYS172 4.4 8.1 1.0 CB K:ASP206 4.5 17.0 1.0 CG K:GLU233 4.5 11.8 1.0 CG K:GLU259 4.7 16.8 1.0 OE2 K:GLU334 4.7 24.6 1.0

Magnesium binding site 8 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ L:Mg395 b:26.7 occ:1.00 OE2 L:GLU259 2.2 26.5 1.0 O L:HOH1459 2.3 9.7 1.0 OE2 L:GLU233 2.5 26.1 1.0 OD2 L:ASP206 2.6 20.2 1.0 CD L:GLU259 3.3 23.7 1.0 CG L:ASP206 3.5 20.8 1.0 CD L:GLU233 3.7 15.4 1.0 OE1 L:GLU259 3.8 24.6 1.0 OD1 L:ASP206 3.9 20.0 1.0 CE1 L:HIS309 4.0 16.0 1.0 ND1 L:HIS309 4.0 19.6 1.0 O L:HOH405 4.4 21.0 1.0 OE1 L:GLU233 4.4 15.5 1.0 NZ L:LYS172 4.5 12.2 1.0 CD2 L:LEU208 4.5 15.5 1.0 CG L:GLU259 4.5 15.0 1.0 CB L:ASP206 4.7 14.6 1.0 CG L:GLU233 4.8 14.6 1.0

Magnesium binding site 9 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 9 of Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ U:Mg974 b:4.6 occ:0.50 O U:HOH397 2.0 8.9 1.0 OE2 U:GLU259 2.1 22.5 1.0 OE2 U:GLU233 2.2 28.6 1.0 OD2 U:ASP206 2.5 27.9 1.0 CD U:GLU259 3.2 24.5 1.0 CG U:ASP206 3.4 21.9 1.0 CD U:GLU233 3.5 21.5 1.0 OE1 U:GLU259 3.7 28.6 1.0 OD1 U:ASP206 3.8 23.4 1.0 ND1 U:HIS309 4.2 25.1 1.0 CE1 U:HIS309 4.2 24.6 1.0 OE1 U:GLU233 4.3 22.6 1.0 O U:HOH1134 4.3 30.0 1.0 CD2 U:LEU208 4.4 24.8 1.0 CG U:GLU259 4.5 17.2 1.0 CG U:GLU233 4.5 16.9 1.0 NZ U:LYS172 4.5 14.0 1.0 CB U:ASP206 4.7 15.7 1.0

Magnesium binding site 10 out of 12 in the Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 10 of Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana within 5.0Å range: probe atom residue distance (Å) B Occ V:Mg395 b:30.4 occ:1.00 O V:HOH631 2.2 8.9 1.0 OE2 V:GLU259 2.4 26.7 1.0 OE2 V:GLU233 2.4 27.9 1.0 OD2 V:ASP206 2.4 19.3 1.0 O V:HOH406 3.3 18.5 1.0 CD V:GLU259 3.4 23.2 1.0 CG V:ASP206 3.5 15.7 1.0 CD V:GLU233 3.6 23.9 1.0 OE1 V:GLU259 3.7 24.4 1.0 ND1 V:HIS309 3.8 20.7 1.0 CE1 V:HIS309 3.9 17.6 1.0 OD1 V:ASP206 3.9 13.0 1.0 O V:HOH797 4.1 21.0 1.0 OE1 V:GLU233 4.3 21.4 1.0 NZ V:LYS172 4.4 10.8 1.0 CG V:GLU259 4.7 17.6 1.0 CD2 V:LEU208 4.7 15.2 1.0 CB V:ASP206 4.7 12.6 1.0 CG V:GLU233 4.7 16.0 1.0 CE V:LYS172 5.0 9.9 1.0

R.Agarwal, S.K.Burley, S.Swaminathan. Crystal Structure of A Mandelate Racemase/Muconate Lactonizing Enzyme From Shewanella Pealeana To Be Published.