Magnesium in PDB 6jd2: Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5

All present enzymatic activity of Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5:
1.1.1.86;

The structure of Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5, PDB code: 6jd2 was solved by C.Y.Chen, Y.C.Chang, K.F.Lin, C.H.Huang, B.L.Lin, T.P.Ko, D.L.Hsieh, M.D.Tsai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.53
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	149.564, 179.873, 187.936, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.6

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Magnesium atom in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 (pdb code 6jd2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 24 binding sites of Magnesium where determined in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5, PDB code: 6jd2:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:81.9 occ:1.00 OD2 A:ASP191 2.4 69.7 1.0 OE2 A:GLU195 3.0 95.5 1.0 OE1 A:GLU195 3.2 74.9 1.0 CD A:GLU195 3.5 82.3 1.0 CG A:ASP191 3.6 55.7 1.0 OG B:SER254 4.0 71.5 1.0 CG2 B:THR256 4.1 60.8 1.0 CD2 A:LEU192 4.3 51.7 1.0 OD1 A:ASP191 4.3 68.0 1.0 CB B:THR256 4.4 65.2 1.0 CB A:ASP191 4.7 49.6 1.0 N B:SER257 4.8 73.0 1.0 CB B:SER257 4.9 63.4 1.0

Magnesium binding site 2 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:78.5 occ:1.00 OE1 A:GLU227 2.4 62.4 1.0 OE1 A:GLU233 2.8 0.4 1.0 OE2 A:GLU233 3.2 0.4 1.0 CD A:GLU227 3.3 55.6 1.0 CD A:GLU233 3.3 0.5 1.0 OD1 B:ASP191 3.3 69.4 1.0 OE2 A:GLU227 3.4 69.5 1.0 CB B:SER194 4.3 44.0 1.0 O B:ASP191 4.3 51.8 1.0 CG B:ASP191 4.4 53.6 1.0 OG B:SER194 4.4 42.4 1.0 CA B:ASP191 4.5 51.0 1.0 CG A:GLU227 4.7 61.5 1.0 CG A:GLU233 4.7 0.8 1.0 O A:GLU227 4.8 50.7 1.0 C B:ASP191 4.9 54.1 1.0

Magnesium binding site 3 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:76.7 occ:1.00 OE1 B:GLU227 2.5 75.7 1.0 OD1 A:ASP191 2.9 68.0 1.0 OE2 B:GLU233 3.3 0.2 1.0 CD B:GLU227 3.4 70.2 1.0 OE2 B:GLU227 3.5 73.2 1.0 OE1 B:GLU233 3.7 99.8 1.0 CD B:GLU233 3.8 0.2 1.0 CG A:ASP191 4.0 55.7 1.0 O A:ASP191 4.1 55.0 1.0 CA A:ASP191 4.1 50.6 1.0 CB A:SER194 4.5 49.1 1.0 CB A:ASP191 4.6 49.6 1.0 C A:ASP191 4.6 51.6 1.0 OG A:SER194 4.7 50.2 1.0 CG B:GLU227 4.8 63.7 1.0 OE2 A:GLU195 4.9 95.5 1.0 OD2 A:ASP191 4.9 69.7 1.0

Magnesium binding site 4 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:76.8 occ:1.00 OD2 B:ASP191 2.5 70.3 1.0 OE2 B:GLU195 2.9 0.1 1.0 CG B:ASP191 3.3 53.6 1.0 OD1 B:ASP191 3.5 69.4 1.0 OG A:SER254 3.9 75.6 1.0 CD B:GLU195 4.0 93.2 1.0 OE1 B:GLU195 4.3 0.1 1.0 CB B:ASP191 4.7 47.5 1.0 CB A:SER257 4.9 60.4 1.0 CB A:SER254 5.0 76.5 1.0

Magnesium binding site 5 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg501 b:84.8 occ:1.00 OE1 C:GLU195 2.4 94.4 1.0 OE2 C:GLU195 2.4 0.2 1.0 OD2 C:ASP191 2.7 47.4 1.0 CD C:GLU195 2.8 90.5 1.0 O C:HOH624 3.3 48.7 1.0 OG D:SER254 3.7 62.0 1.0 CG2 D:THR256 3.8 61.2 1.0 CG C:ASP191 3.8 42.8 1.0 N D:SER257 4.1 56.6 1.0 CB D:SER257 4.1 59.0 1.0 CD2 C:LEU192 4.2 44.9 1.0 CB D:THR256 4.2 66.9 1.0 CA D:SER257 4.3 56.6 1.0 CG C:GLU195 4.3 69.5 1.0 OD1 C:ASP191 4.5 56.2 1.0 C D:THR256 4.7 62.0 1.0 CB C:ASP191 4.9 40.0 1.0 OG D:SER257 5.0 70.4 1.0

Magnesium binding site 6 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg502 b:74.1 occ:1.00 OE1 C:GLU227 2.5 59.3 1.0 OD1 D:ASP191 2.8 65.8 1.0 CD C:GLU227 3.4 49.9 1.0 OE1 C:GLU233 3.5 0.2 1.0 O D:ASP191 3.5 47.9 1.0 OE2 C:GLU227 3.6 56.2 1.0 OE2 C:GLU233 3.8 0.6 1.0 CG D:ASP191 3.8 49.5 1.0 CA D:ASP191 3.9 40.8 1.0 CB D:SER194 4.0 43.2 1.0 CD C:GLU233 4.0 0.0 1.0 C D:ASP191 4.2 42.0 1.0 OG D:SER194 4.3 54.3 1.0 CB D:ASP191 4.4 44.6 1.0 OE2 D:GLU195 4.5 76.9 1.0 O C:HOH655 4.6 53.2 1.0 OD2 D:ASP191 4.7 65.0 1.0 CG D:GLU195 4.8 58.6 1.0 CG C:GLU227 4.8 55.0 1.0 O D:LEU190 4.9 46.0 1.0 N D:ASP191 5.0 37.9 1.0

Magnesium binding site 7 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg401 b:64.1 occ:1.00 OE1 D:GLU227 2.5 55.2 1.0 OE1 D:GLU233 2.8 0.3 1.0 OE2 D:GLU233 3.0 0.2 1.0 OE2 D:GLU227 3.1 54.5 1.0 CD D:GLU227 3.2 50.3 1.0 OD1 C:ASP191 3.2 56.2 1.0 CD D:GLU233 3.2 0.1 1.0 CG C:ASP191 4.3 42.8 1.0 O C:ASP191 4.3 45.3 1.0 CA C:ASP191 4.4 45.3 1.0 CB C:SER194 4.4 45.9 1.0 OG C:SER194 4.5 43.5 1.0 CG D:GLU233 4.6 0.4 1.0 CG D:GLU227 4.6 52.8 1.0 O D:GLU227 4.8 54.5 1.0 CB C:ASP191 4.8 40.0 1.0 C C:ASP191 4.9 44.6 1.0 NH1 C:ARG130 5.0 72.2 1.0

Magnesium binding site 8 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg403 b:74.5 occ:1.00 OE2 D:GLU195 2.5 76.9 1.0 OD2 D:ASP191 2.6 65.0 1.0 CG D:ASP191 3.5 49.5 1.0 OG C:SER254 3.5 67.8 1.0 CD D:GLU195 3.6 70.1 1.0 OD1 D:ASP191 3.7 65.8 1.0 OE1 D:GLU195 3.9 76.8 1.0 O D:HOH510 4.2 48.0 1.0 CB C:SER257 4.4 50.0 1.0 O C:HOH655 4.5 53.2 1.0 CB C:SER254 4.6 63.1 1.0 CB D:ASP191 4.9 44.6 1.0 CG D:GLU195 4.9 58.6 1.0

Magnesium binding site 9 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg501 b:78.6 occ:1.00 OE2 E:GLU195 2.5 82.6 1.0 OD2 E:ASP191 2.7 61.2 1.0 OD1 E:ASP191 2.9 69.7 1.0 CG E:ASP191 3.1 53.7 1.0 O E:HOH618 3.6 50.3 1.0 CD E:GLU195 3.8 74.6 1.0 OG F:SER254 4.3 68.9 1.0 OE1 E:GLU195 4.4 60.4 1.0 CB E:ASP191 4.7 53.7 1.0 CB F:SER257 4.8 44.9 1.0 CG E:GLU195 4.9 64.1 1.0 O E:HOH616 5.0 61.3 1.0

Magnesium binding site 10 out of 24 in the Crystal Structure of Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5


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 Sulfolobus Solfataricus Ketol-Acid Reductoisomerase (Sso-Kari) in Complex with MG2+ at PH8.5 within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg502 b:78.7 occ:1.00 OD1 F:ASP191 2.4 68.1 1.0 O E:HOH613 2.6 47.7 1.0 OE1 E:GLU227 2.6 57.5 1.0 O E:HOH601 3.0 66.4 1.0 OE2 E:GLU227 3.1 51.8 1.0 CD E:GLU227 3.2 50.7 1.0 CG F:ASP191 3.5 50.7 1.0 OE2 E:GLU233 3.5 0.1 1.0 CA F:ASP191 3.6 42.2 1.0 OE1 E:GLU233 3.8 0.0 1.0 O F:ASP191 3.9 49.2 1.0 CB F:ASP191 4.0 43.9 1.0 CD E:GLU233 4.0 0.9 1.0 C F:ASP191 4.2 49.8 1.0 OD2 F:ASP191 4.5 73.3 1.0 N F:ASP191 4.6 39.1 1.0 NH1 F:ARG130 4.6 66.8 1.0 CG E:GLU227 4.7 49.6 1.0 CB F:SER194 4.7 40.2 1.0 OG F:SER194 4.8 44.3 1.0 OE2 F:GLU195 4.9 70.4 1.0 O F:LEU190 4.9 38.8 1.0 O E:HOH612 5.0 54.7 1.0 CZ F:ARG130 5.0 65.8 1.0

C.Y.Chen, Y.C.Chang, B.L.Lin, K.F.Lin, C.H.Huang, D.L.Hsieh, T.P.Ko, M.D.Tsai. Use of Cryo-Em to Uncover Structural Bases of pH Effect and Cofactor Bispecificity of Ketol-Acid Reductoisomerase. J.Am.Chem.Soc. V. 141 6136 2019.
ISSN: ESSN 1520-5126
PubMed: 30921515
DOI: 10.1021/JACS.9B01354