Magnesium in PDB 3i6t: Crystal Structure of Muconate Cycloisomerase From Jannaschia Sp.

The structure of Crystal Structure of Muconate Cycloisomerase From Jannaschia Sp., PDB code: 3i6t was solved by J.B.Bonanno, J.Freeman, K.T.Bain, J.Do, R.Romero, J.M.Sauder, S.K.Burley, S.C.Almo, New York 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)	20.00 / 1.90
Space group	P 4
Cell size a, b, c (Å), α, β, γ (°)	134.196, 134.196, 89.740, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.5

The structure of Crystal Structure of Muconate Cycloisomerase From Jannaschia Sp. also contains other interesting chemical elements:

Potassium

(K)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Muconate Cycloisomerase From Jannaschia Sp. (pdb code 3i6t). 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 Muconate Cycloisomerase From Jannaschia Sp., PDB code: 3i6t:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Muconate Cycloisomerase From Jannaschia Sp.


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 Muconate Cycloisomerase From Jannaschia Sp. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg381 b:32.8 occ:1.00 O A:HOH1683 1.9 24.1 1.0 OD2 A:ASP247 2.1 15.3 1.0 O A:HOH1682 2.3 26.1 1.0 OE2 A:GLU222 2.6 19.0 1.0 OD2 A:ASP196 2.7 21.2 1.0 CD A:GLU222 3.2 16.3 1.0 CG A:ASP247 3.2 12.8 1.0 CG A:ASP196 3.4 17.0 1.0 OD1 A:ASP196 3.4 16.1 1.0 CB A:ASP247 3.6 13.3 1.0 O A:HOH395 3.6 15.7 1.0 OE1 A:GLU222 3.8 18.4 1.0 NZ A:LYS269 3.8 14.1 1.0 CG A:GLU222 3.9 14.7 1.0 ND2 A:ASN198 4.0 32.6 1.0 OE2 A:GLU248 4.1 17.6 1.0 NZ A:LYS166 4.2 20.4 1.0 OD1 A:ASP247 4.3 16.6 1.0 CE A:LYS269 4.5 15.3 1.0 CD A:GLU248 4.6 24.6 1.0 NZ A:LYS168 4.6 33.7 1.0 CG A:ASN198 4.6 25.3 1.0 OE1 A:GLU248 4.7 29.8 1.0 CB A:ASP196 4.7 14.3 1.0 OD1 A:ASN198 4.9 34.9 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Muconate Cycloisomerase From Jannaschia Sp.


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 Muconate Cycloisomerase From Jannaschia Sp. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg381 b:30.8 occ:1.00 O B:HOH1677 2.0 20.0 1.0 OD2 B:ASP247 2.3 16.2 1.0 O B:HOH1676 2.4 26.9 1.0 OD2 B:ASP196 2.4 17.7 1.0 OE2 B:GLU222 2.6 18.5 1.0 CD B:GLU222 3.1 16.4 1.0 CG B:ASP196 3.2 14.4 1.0 CG B:ASP247 3.3 14.1 1.0 OD1 B:ASP196 3.4 15.0 1.0 O B:HOH393 3.6 12.7 1.0 OE1 B:GLU222 3.7 14.7 1.0 ND2 B:ASN198 3.7 29.0 1.0 CB B:ASP247 3.8 12.4 1.0 NZ B:LYS269 3.8 14.7 1.0 CG B:GLU222 3.9 13.7 1.0 NZ B:LYS168 4.0 27.9 1.0 NZ B:LYS166 4.0 19.9 1.0 OE2 B:GLU248 4.2 22.5 1.0 CG B:ASN198 4.3 23.3 1.0 OD1 B:ASN198 4.3 30.5 1.0 OD1 B:ASP247 4.4 15.2 1.0 CE B:LYS269 4.6 12.4 1.0 CB B:ASP196 4.6 12.4 1.0 CD B:GLU248 4.8 24.9 1.0 CE2 B:PHE60 4.9 28.9 1.0 OE1 B:GLU248 4.9 28.9 1.0 CE B:LYS166 5.0 20.0 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Muconate Cycloisomerase From Jannaschia Sp.


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 Muconate Cycloisomerase From Jannaschia Sp. within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg381 b:39.2 occ:1.00 O C:HOH1697 2.1 27.1 1.0 OD2 C:ASP247 2.2 23.4 1.0 O C:HOH1698 2.3 31.7 1.0 OD2 C:ASP196 2.5 30.1 1.0 OE2 C:GLU222 2.8 23.9 1.0 CD C:GLU222 3.3 22.0 1.0 CG C:ASP196 3.4 25.6 1.0 CG C:ASP247 3.4 20.6 1.0 OD1 C:ASP196 3.4 27.4 1.0 O C:HOH384 3.6 18.7 1.0 NZ C:LYS269 3.8 17.6 1.0 ND2 C:ASN198 3.8 35.9 1.0 CB C:ASP247 3.8 18.4 1.0 OE1 C:GLU222 3.9 23.8 1.0 NZ C:LYS166 4.0 27.2 1.0 CG C:GLU222 4.1 19.2 1.0 OE2 C:GLU248 4.2 28.9 1.0 CG C:ASN198 4.3 31.3 1.0 OD1 C:ASN198 4.4 33.5 1.0 NZ C:LYS168 4.4 39.6 1.0 OD1 C:ASP247 4.4 17.5 1.0 CE C:LYS269 4.6 16.3 1.0 CB C:ASP196 4.8 22.5 1.0 CD C:GLU248 4.8 30.4 1.0 OE1 C:GLU248 4.8 36.9 1.0 CE C:LYS166 4.9 28.4 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Muconate Cycloisomerase From Jannaschia Sp.


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 Muconate Cycloisomerase From Jannaschia Sp. within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg381 b:36.9 occ:1.00 O D:HOH1691 2.0 26.2 1.0 OD2 D:ASP247 2.3 20.5 1.0 O D:HOH1692 2.3 34.3 1.0 OE2 D:GLU222 2.5 27.4 1.0 OD2 D:ASP196 2.6 24.2 1.0 CD D:GLU222 3.2 23.3 1.0 CG D:ASP247 3.3 19.7 1.0 CG D:ASP196 3.4 24.0 1.0 OD1 D:ASP196 3.5 24.0 1.0 O D:HOH402 3.6 19.7 1.0 CB D:ASP247 3.7 17.5 1.0 NZ D:LYS269 3.9 20.2 1.0 OE1 D:GLU222 3.9 23.4 1.0 ND2 D:ASN198 3.9 34.6 1.0 CG D:GLU222 3.9 20.6 1.0 NZ D:LYS166 4.1 28.1 1.0 OE2 D:GLU248 4.3 25.2 1.0 OD1 D:ASN198 4.3 36.5 1.0 OD1 D:ASP247 4.3 22.1 1.0 CG D:ASN198 4.3 29.9 1.0 NZ D:LYS168 4.6 40.0 1.0 CE D:LYS269 4.7 17.8 1.0 CB D:ASP196 4.7 22.2 1.0 CD D:GLU248 4.9 29.4 1.0 OE1 D:GLU248 5.0 37.2 1.0

J.B.Bonanno, J.Freeman, K.T.Bain, J.Do, R.Romero, J.M.Sauder, S.K.Burley, S.C.Almo. Crystal Structure of Muconate Cycloisomerase From Jannaschia Sp. To Be Published.