Magnesium in PDB 6axu: W203Y Epi-Isozizaene Synthase

All present enzymatic activity of W203Y Epi-Isozizaene Synthase:
4.2.3.37;

The structure of W203Y Epi-Isozizaene Synthase, PDB code: 6axu was solved by P.N.Blank, G.H.Barrow, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.52 / 1.82
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.540, 75.030, 107.570, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.4

The binding sites of Magnesium atom in the W203Y Epi-Isozizaene Synthase (pdb code 6axu). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the W203Y Epi-Isozizaene Synthase, PDB code: 6axu:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the W203Y Epi-Isozizaene Synthase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of W203Y Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:10.4 occ:1.00 O4 A:POP402 2.0 9.0 1.0 O A:HOH583 2.0 10.0 1.0 OE2 A:GLU248 2.1 10.4 1.0 O3 A:POP402 2.1 7.7 1.0 OD1 A:ASN240 2.1 8.9 1.0 OG A:SER244 2.4 12.0 1.0 CD A:GLU248 3.1 13.1 1.0 CG A:ASN240 3.1 9.4 1.0 P1 A:POP402 3.2 9.6 1.0 P2 A:POP402 3.2 10.7 1.0 CB A:SER244 3.3 12.7 1.0 O A:POP402 3.4 11.0 1.0 ND2 A:ASN240 3.5 8.5 1.0 O A:HOH508 3.5 15.6 1.0 OE1 A:GLU248 3.6 9.5 1.0 NH2 A:ARG194 3.9 6.4 1.0 O1 A:POP402 4.0 7.9 1.0 O A:HOH587 4.0 9.5 1.0 O A:ASN240 4.1 14.1 1.0 O6 A:POP402 4.2 8.2 1.0 CG A:GLU248 4.3 11.0 1.0 O5 A:POP402 4.3 10.8 1.0 C A:ASN240 4.4 11.6 1.0 OD1 A:ASP241 4.5 12.2 1.0 O2 A:POP402 4.5 9.3 1.0 CB A:ASN240 4.5 6.6 1.0 MG A:MG404 4.7 11.9 1.0 CA A:SER244 4.7 12.0 1.0 N A:ASP241 4.7 8.7 1.0 CA A:ASP241 4.9 10.9 1.0 CZ A:ARG194 4.9 11.7 1.0

Magnesium binding site 2 out of 3 in the W203Y Epi-Isozizaene Synthase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of W203Y Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:11.9 occ:1.00 O1 A:POP402 2.0 7.9 1.0 OD2 A:ASP99 2.1 10.1 1.0 O A:HOH631 2.1 11.6 1.0 O6 A:POP402 2.1 8.2 1.0 O A:HOH587 2.2 9.5 1.0 O A:HOH563 2.3 11.8 1.0 CG A:ASP99 3.1 12.5 1.0 MG A:MG405 3.2 11.1 1.0 P2 A:POP402 3.2 10.7 1.0 P1 A:POP402 3.2 9.6 1.0 OD1 A:ASP99 3.4 11.1 1.0 O A:POP402 3.4 11.0 1.0 NZ A:LYS247 3.7 11.4 1.0 O4 A:POP402 3.9 9.0 1.0 NH2 A:ARG338 3.9 8.7 1.0 O A:HOH604 4.0 11.4 1.0 O3 A:POP402 4.1 7.7 1.0 OE1 A:GLU253 4.2 18.0 1.0 O A:HOH560 4.3 11.6 1.0 OE2 A:GLU248 4.3 10.4 1.0 O A:HOH600 4.3 10.0 1.0 O A:HOH508 4.3 15.6 1.0 O2 A:POP402 4.4 9.3 1.0 CB A:ASP99 4.4 9.0 1.0 O5 A:POP402 4.5 10.8 1.0 O A:HOH520 4.6 12.6 1.0 O A:HOH513 4.7 13.1 1.0 MG A:MG403 4.7 10.4 1.0 O A:HOH701 4.8 13.9 1.0 CE A:LYS247 4.9 15.6 1.0 O A:HOH503 5.0 11.4 1.0

Magnesium binding site 3 out of 3 in the W203Y Epi-Isozizaene Synthase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of W203Y Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg405 b:11.1 occ:1.00 O6 A:POP402 2.0 8.2 1.0 O A:HOH513 2.1 13.1 1.0 OD1 A:ASP99 2.1 11.1 1.0 O A:HOH563 2.1 11.8 1.0 O A:HOH560 2.2 11.6 1.0 O A:HOH503 2.2 11.4 1.0 CG A:ASP99 3.1 12.5 1.0 MG A:MG404 3.2 11.9 1.0 P2 A:POP402 3.3 10.7 1.0 OD2 A:ASP99 3.4 10.1 1.0 O5 A:POP402 3.5 10.8 1.0 O A:HOH600 4.0 10.0 1.0 O A:HOH508 4.1 15.6 1.0 OH A:TYR172 4.1 29.7 1.0 OE1 A:GLU175 4.1 18.5 1.0 O4 A:POP402 4.2 9.0 1.0 OE2 A:GLU175 4.2 13.1 1.0 CE2 A:TYR172 4.3 16.4 1.0 O A:HOH587 4.3 9.5 1.0 O A:POP402 4.4 11.0 1.0 O A:HOH635 4.4 16.7 1.0 CZ A:TYR172 4.4 15.5 1.0 CB A:ASP99 4.4 9.0 1.0 OE1 A:GLU253 4.6 18.0 1.0 CD A:GLU175 4.6 12.7 1.0 O1 A:POP402 4.8 7.9 1.0 O A:HOH631 4.8 11.6 1.0

P.N.Blank, G.H.Barrow, W.K.W.Chou, L.Duan, D.E.Cane, D.W.Christianson. Substitution of Aromatic Residues with Polar Residues in the Active Site Pocket of Epi-Isozizaene Synthase Leads to the Generation of New Cyclic Sesquiterpenes. Biochemistry V. 56 5798 2017.
ISSN: ISSN 1520-4995
PubMed: 28967743
DOI: 10.1021/ACS.BIOCHEM.7B00895