Magnesium in PDB 6axn: F95C Epi-Isozizaene Synthase

All present enzymatic activity of F95C Epi-Isozizaene Synthase:
4.2.3.37;

The structure of F95C Epi-Isozizaene Synthase, PDB code: 6axn 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)	32.53 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.614, 46.787, 75.371, 90.00, 98.16, 90.00
R / Rfree (%)	15.7 / 19.1

The binding sites of Magnesium atom in the F95C Epi-Isozizaene Synthase (pdb code 6axn). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the F95C Epi-Isozizaene Synthase, PDB code: 6axn:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the F95C 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 F95C Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:21.3 occ:1.00 O A:HOH572 2.0 19.1 1.0 OD2 A:ASP99 2.0 18.8 1.0 O A:HOH551 2.1 22.2 1.0 O2 A:POP404 2.1 19.4 1.0 O6 A:POP404 2.1 19.0 1.0 O A:HOH578 2.3 21.3 1.0 CG A:ASP99 3.0 21.2 1.0 MG A:MG402 3.1 19.6 1.0 P1 A:POP404 3.2 19.0 1.0 P2 A:POP404 3.3 19.5 1.0 OD1 A:ASP99 3.3 20.6 1.0 O A:POP404 3.4 20.3 1.0 NZ A:LYS247 3.8 22.6 1.0 O1 A:POP404 3.9 19.6 1.0 O A:HOH573 3.9 23.1 1.0 NH2 A:ARG338 3.9 22.4 1.0 O4 A:POP404 4.2 17.4 1.0 O A:HOH535 4.2 19.9 1.0 O A:HOH602 4.2 20.1 1.0 OE1 A:GLU253 4.3 25.7 1.0 OE2 A:GLU248 4.3 20.3 1.0 O5 A:POP404 4.4 19.2 1.0 CB A:ASP99 4.4 19.2 1.0 O3 A:POP404 4.5 18.0 1.0 O A:HOH542 4.5 21.9 1.0 O A:HOH539 4.5 22.3 1.0 O A:HOH518 4.6 20.7 1.0 C3 A:BTM405 4.7 29.9 1.0 O A:HOH617 4.7 23.3 1.0 MG A:MG403 4.8 18.8 1.0 O A:HOH501 5.0 20.8 1.0

Magnesium binding site 2 out of 3 in the F95C 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 F95C Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:19.6 occ:1.00 O A:HOH518 2.0 20.7 1.0 OD1 A:ASP99 2.1 20.6 1.0 O A:HOH578 2.1 21.3 1.0 O A:HOH535 2.1 19.9 1.0 O2 A:POP404 2.1 19.4 1.0 O A:HOH501 2.2 20.8 1.0 CG A:ASP99 3.0 21.2 1.0 MG A:MG401 3.1 21.3 1.0 P1 A:POP404 3.3 19.0 1.0 OD2 A:ASP99 3.4 18.8 1.0 O3 A:POP404 3.6 18.0 1.0 OH A:TYR172 3.9 27.1 1.0 OE1 A:GLU175 4.0 25.7 1.0 O A:HOH602 4.0 20.1 1.0 O A:HOH551 4.2 22.2 1.0 CZ A:TYR172 4.2 25.1 1.0 O A:HOH539 4.3 22.3 1.0 O1 A:POP404 4.3 19.6 1.0 OE2 A:GLU175 4.3 22.5 1.0 CB A:ASP99 4.4 19.2 1.0 O A:POP404 4.4 20.3 1.0 C3 A:BTM405 4.5 29.9 1.0 CE2 A:TYR172 4.5 25.4 1.0 OE1 A:GLU253 4.6 25.7 1.0 CD A:GLU175 4.6 23.1 1.0 O A:HOH585 4.7 26.1 1.0 O6 A:POP404 4.8 19.0 1.0 O A:HOH572 4.8 19.1 1.0 CE1 A:TYR172 4.8 22.1 1.0

Magnesium binding site 3 out of 3 in the F95C 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 F95C Epi-Isozizaene Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:18.8 occ:1.00 O4 A:POP404 2.0 17.4 1.0 OE2 A:GLU248 2.0 20.3 1.0 OD1 A:ASN240 2.1 19.0 1.0 O1 A:POP404 2.1 19.6 1.0 O A:HOH528 2.2 18.7 1.0 OG A:SER244 2.3 17.7 1.0 CD A:GLU248 3.0 20.6 1.0 CG A:ASN240 3.1 19.0 1.0 P2 A:POP404 3.1 19.5 1.0 CB A:SER244 3.2 20.1 1.0 P1 A:POP404 3.3 19.0 1.0 O A:POP404 3.4 20.3 1.0 ND2 A:ASN240 3.4 21.0 1.0 OE1 A:GLU248 3.5 19.6 1.0 O A:HOH539 3.8 22.3 1.0 NH2 A:ARG194 3.9 17.4 1.0 O6 A:POP404 3.9 19.0 1.0 O A:HOH551 4.0 22.2 1.0 O A:ASN240 4.0 20.6 1.0 CG A:GLU248 4.2 19.3 1.0 O2 A:POP404 4.3 19.4 1.0 O5 A:POP404 4.3 19.2 1.0 C A:ASN240 4.4 17.8 1.0 O3 A:POP404 4.4 18.0 1.0 CB A:ASN240 4.4 18.3 1.0 OD1 A:ASP241 4.5 18.9 1.0 CA A:SER244 4.6 19.6 1.0 N A:ASP241 4.7 17.9 1.0 CA A:ASP241 4.8 19.0 1.0 MG A:MG401 4.8 21.3 1.0 CZ A:ARG194 4.9 18.2 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