Iron in PDB 7pp7: Thunberia Alata 16:0-Acp Desaturase

All present enzymatic activity of Thunberia Alata 16:0-Acp Desaturase:
1.14.19.26;

The structure of Thunberia Alata 16:0-Acp Desaturase, PDB code: 7pp7 was solved by J.E.Guy, E.Whittle, Y.Cai, J.Chai, Y.Lindqvist, J.Shanklin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.59 / 2.05
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.507, 76.172, 83.171, 90, 102.11, 90
R / Rfree (%)	19.8 / 26.9

The binding sites of Iron atom in the Thunberia Alata 16:0-Acp Desaturase (pdb code 7pp7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Thunberia Alata 16:0-Acp Desaturase, PDB code: 7pp7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Thunberia Alata 16:0-Acp Desaturase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Thunberia Alata 16:0-Acp Desaturase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:25.4 occ:1.00 O A:HOH612 2.3 24.1 1.0 OE1 A:GLU138 2.3 25.9 1.0 OE2 A:GLU100 2.4 22.2 1.0 OE2 A:GLU224 2.4 16.5 1.0 OE1 A:GLU100 2.5 18.2 1.0 O A:HOH596 2.6 15.6 1.0 ND1 A:HIS141 2.7 11.9 1.0 CD A:GLU100 2.8 21.4 1.0 CD A:GLU224 3.2 15.4 1.0 OE1 A:GLU224 3.2 15.8 1.0 CD A:GLU138 3.3 21.2 1.0 CE1 A:HIS141 3.4 12.3 1.0 OE2 A:GLU138 3.6 23.4 1.0 FE A:FE402 3.6 20.7 1.0 CG A:HIS141 3.8 12.0 1.0 O A:HOH522 3.8 29.9 1.0 CB A:HIS141 4.2 11.8 1.0 CG2 A:THR194 4.3 15.1 0.5 CG A:GLU100 4.3 23.2 1.0 CG2 A:THR194 4.6 16.9 0.5 CG A:GLU138 4.6 17.4 1.0 NE2 A:HIS198 4.6 30.1 1.0 CG A:GLU224 4.6 15.6 1.0 NE2 A:HIS141 4.6 12.2 1.0 CG2 A:ILE220 4.8 14.7 1.0 OG1 A:THR194 4.8 18.9 0.5 CD2 A:HIS141 4.8 11.9 1.0

Iron binding site 2 out of 2 in the Thunberia Alata 16:0-Acp Desaturase


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Thunberia Alata 16:0-Acp Desaturase within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:20.7 occ:1.00 OE1 A:GLU224 2.1 15.8 1.0 O A:HOH596 2.1 15.6 1.0 OE2 A:GLU138 2.2 23.4 1.0 OE2 A:GLU191 2.2 13.2 1.0 OE1 A:GLU191 2.2 15.2 1.0 ND1 A:HIS227 2.5 14.5 1.0 CD A:GLU191 2.5 13.2 1.0 CD A:GLU138 3.1 21.2 1.0 CD A:GLU224 3.1 15.4 1.0 CE1 A:HIS227 3.4 14.7 1.0 CG A:HIS227 3.5 13.7 1.0 OE1 A:GLU138 3.5 25.9 1.0 FE A:FE401 3.6 25.4 1.0 OE2 A:GLU224 3.7 16.5 1.0 CB A:HIS227 3.7 14.2 1.0 NE1 A:TRP134 4.0 15.6 1.0 CG A:GLU191 4.0 13.6 1.0 CA A:GLU224 4.1 15.2 1.0 CG A:GLU224 4.3 15.6 1.0 CE1 A:HIS141 4.3 12.3 1.0 CG A:GLU138 4.3 17.4 1.0 CB A:GLU224 4.3 14.4 1.0 O A:HOH612 4.4 24.1 1.0 NE2 A:HIS227 4.5 15.5 1.0 CD2 A:HIS227 4.6 14.4 1.0 CE2 A:TRP134 4.7 16.0 1.0 CZ2 A:TRP134 4.7 16.7 1.0 ND1 A:HIS141 4.7 11.9 1.0 CG2 A:THR194 4.7 16.9 0.5 N A:GLU224 4.8 14.5 1.0 CB A:GLU191 4.9 13.0 1.0 CD1 A:TRP134 5.0 16.4 1.0

J.E.Guy, Y.Cai, M.D.Baer, E.Whittle, J.Chai, X.H.Yu. Regioselectivity Mechanism of the Thunbergia Alata DELTA6-16:0-Acyl Carrier Protein Desaturase. To Be Published.