Zinc in PDB 5fi5: Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form

The structure of Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form, PDB code: 5fi5 was solved by A.Stavrinides, E.C.Tatsis, L.Caputi, E.Foureau, C.E.M.Stevenson, D.M.Lawson, V.Courdavault, S.E.O'connor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.27 / 2.25
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.930, 88.930, 188.120, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 24.6

The binding sites of Zinc atom in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form (pdb code 5fi5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form, PDB code: 5fi5:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:52.7 occ:1.00 SG A:CYS110 2.3 48.4 1.0 SG A:CYS121 2.3 62.4 1.0 SG A:CYS107 2.3 57.1 1.0 SG A:CYS113 2.4 60.9 1.0 CB A:CYS121 3.2 62.3 1.0 CB A:CYS110 3.4 57.0 1.0 CB A:CYS107 3.4 65.1 1.0 CB A:CYS113 3.5 60.6 1.0 N A:CYS107 3.6 61.8 1.0 N A:GLY108 3.8 65.3 1.0 CA A:CYS107 3.9 65.7 1.0 N A:CYS110 4.0 61.1 1.0 CA A:CYS121 4.0 58.6 1.0 CA A:CYS110 4.3 59.0 1.0 C A:CYS107 4.3 65.5 1.0 N A:CYS113 4.3 56.3 1.0 CA A:CYS113 4.5 56.9 1.0 CB A:THR106 4.5 54.3 1.0 CD A:PRO122 4.5 55.7 1.0 N A:LYS109 4.6 72.2 1.0 C A:THR106 4.7 60.9 1.0 C A:CYS121 4.8 55.7 1.0 OG1 A:THR106 4.8 52.5 1.0 CA A:GLY108 4.8 68.0 1.0 N A:PRO122 4.9 55.2 1.0 C A:CYS110 5.0 58.0 1.0

Zinc binding site 2 out of 4 in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:50.0 occ:1.00 NE2 A:HIS76 1.9 59.9 1.0 OE2 A:GLU77 2.0 63.0 1.0 SG A:CYS162 2.3 43.4 1.0 SG A:CYS54 2.3 56.5 1.0 CE1 A:HIS76 2.8 61.0 1.0 CD2 A:HIS76 2.9 56.3 1.0 CD A:GLU77 3.0 57.3 1.0 CB A:CYS162 3.2 49.5 1.0 CB A:CYS54 3.4 55.5 1.0 CG A:GLU77 3.4 55.0 1.0 NH2 A:ARG344 3.8 55.7 1.0 ND1 A:HIS76 4.0 58.3 1.0 CG A:HIS76 4.0 56.3 1.0 OE1 A:GLU77 4.2 58.0 1.0 N A:CYS54 4.3 54.7 1.0 CA A:CYS54 4.4 55.0 1.0 C A:THR53 4.7 53.5 1.0 CA A:CYS162 4.7 47.8 1.0 CB A:GLU77 4.9 54.6 1.0 CB A:TYR56 5.0 61.3 1.0 O A:THR53 5.0 51.4 1.0

Zinc binding site 3 out of 4 in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:60.8 occ:1.00 SG B:CYS121 2.3 69.0 1.0 SG B:CYS110 2.3 72.9 1.0 SG B:CYS107 2.3 75.3 1.0 SG B:CYS113 2.3 68.8 1.0 CB B:CYS121 3.2 68.3 1.0 CB B:CYS110 3.4 75.7 1.0 CB B:CYS107 3.4 76.3 1.0 CB B:CYS113 3.5 70.9 1.0 N B:CYS107 3.6 74.8 1.0 N B:GLY108 3.8 72.2 1.0 CA B:CYS107 3.9 74.3 1.0 N B:CYS110 4.0 77.6 1.0 CA B:CYS121 4.0 65.5 1.0 CA B:CYS110 4.2 75.0 1.0 C B:CYS107 4.3 74.7 1.0 N B:CYS113 4.4 66.0 1.0 CA B:CYS113 4.5 67.3 1.0 CB B:THR106 4.5 67.0 1.0 CD B:PRO122 4.6 73.6 1.0 N B:LYS109 4.6 85.0 1.0 C B:THR106 4.7 73.1 1.0 OG1 B:THR106 4.8 66.5 1.0 C B:CYS121 4.8 68.9 1.0 CA B:GLY108 4.8 74.4 1.0 N B:PRO122 4.9 70.9 1.0 C B:CYS110 5.0 70.8 1.0

Zinc binding site 4 out of 4 in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:53.1 occ:1.00 OE2 B:GLU77 2.0 58.4 1.0 NE2 B:HIS76 2.0 66.7 1.0 SG B:CYS162 2.3 53.1 1.0 SG B:CYS54 2.3 68.7 1.0 CE1 B:HIS76 2.9 63.0 1.0 CD B:GLU77 3.0 57.7 1.0 CD2 B:HIS76 3.1 63.2 1.0 CB B:CYS162 3.2 55.1 1.0 CB B:CYS54 3.3 66.2 1.0 CG B:GLU77 3.4 55.6 1.0 NH2 B:ARG344 3.8 56.2 1.0 ND1 B:HIS76 4.1 64.9 1.0 OE1 B:GLU77 4.1 56.0 1.0 CG B:HIS76 4.2 61.9 1.0 N B:CYS54 4.3 63.9 1.0 CA B:CYS54 4.4 63.4 1.0 CA B:CYS162 4.6 52.5 1.0 C B:THR53 4.7 64.5 1.0 CB B:TYR56 4.9 63.9 1.0 CB B:GLU77 4.9 57.8 1.0 O B:THR53 4.9 64.3 1.0 CZ B:ARG344 5.0 55.4 1.0

A.Stavrinides, E.C.Tatsis, L.Caputi, E.Foureau, C.E.Stevenson, D.M.Lawson, V.Courdavault, S.E.O'connor. Structural Investigation of Heteroyohimbine Alkaloid Synthesis Reveals Active Site Elements That Control Stereoselectivity. Nat Commun V. 7 12116 2016.
ISSN: ESSN 2041-1723
PubMed: 27418042
DOI: 10.1038/NCOMMS12116