Zinc in PDB 5fi3: Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Complex with Nadp+

The structure of Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Complex with Nadp+, PDB code: 5fi3 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)	40.04 / 1.05
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	102.410, 112.310, 57.110, 90.00, 90.00, 90.00
R / Rfree (%)	12.3 / 14.3

The binding sites of Zinc atom in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Complex with Nadp+ (pdb code 5fi3). 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 - Complex with Nadp+, PDB code: 5fi3:
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 - Complex with Nadp+


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 - Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:12.1 occ:1.00 OE2 A:GLU77 2.0 13.0 1.0 NE2 A:HIS76 2.0 12.7 1.0 SG A:CYS54 2.3 14.1 1.0 SG A:CYS162 2.3 12.1 1.0 CE1 A:HIS76 3.0 13.9 1.0 CD2 A:HIS76 3.1 11.9 1.0 CD A:GLU77 3.1 11.8 1.0 CB A:CYS162 3.2 11.2 1.0 CB A:CYS54 3.3 13.3 1.0 CG A:GLU77 3.6 13.0 1.0 NH2 A:ARG344 3.6 11.7 0.5 NH1 A:ARG344 3.8 16.3 0.5 ND1 A:HIS76 4.1 13.5 1.0 OE1 A:GLU77 4.1 12.7 1.0 CG A:HIS76 4.2 11.9 1.0 O A:HOH854 4.2 24.8 1.0 NH2 A:ARG344 4.3 17.0 0.5 CZ A:ARG344 4.4 16.8 0.5 O A:HOH572 4.5 17.8 1.0 O A:HOH584 4.5 26.2 1.0 CA A:CYS54 4.6 13.7 1.0 N A:CYS54 4.6 14.7 1.0 O A:HOH502 4.6 14.3 0.5 CA A:CYS162 4.6 10.8 1.0 CZ A:ARG344 4.7 10.8 0.5 C A:THR53 4.7 13.6 1.0 CB A:GLU77 4.8 13.5 1.0 CB A:TYR56 4.9 14.2 1.0

Zinc binding site 2 out of 4 in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Complex with Nadp+


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 - Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:18.4 occ:1.00 SG A:CYS110 2.3 18.5 1.0 SG A:CYS121 2.3 17.3 1.0 SG A:CYS107 2.3 22.7 1.0 SG A:CYS113 2.4 16.8 1.0 CB A:CYS121 3.2 15.2 1.0 CB A:CYS110 3.4 20.7 1.0 CB A:CYS107 3.4 22.2 1.0 CB A:CYS113 3.4 17.8 1.0 N A:CYS107 3.7 18.1 1.0 N A:CYS110 3.8 23.9 1.0 N A:GLY108 3.9 21.6 1.0 CA A:CYS121 3.9 14.9 1.0 CA A:CYS107 3.9 20.6 1.0 CA A:CYS110 4.1 20.9 1.0 N A:CYS113 4.2 16.0 1.0 C A:CYS107 4.3 22.0 1.0 N A:LYS109 4.4 25.7 1.0 CA A:CYS113 4.4 16.5 1.0 CD A:PRO122 4.7 22.0 1.0 CB A:THR106 4.7 15.7 1.0 C A:CYS121 4.8 16.1 1.0 C A:CYS110 4.8 20.5 1.0 C A:THR106 4.8 17.7 1.0 CA A:GLY108 4.8 22.7 1.0 OG1 A:THR106 4.9 17.2 1.0 O A:CYS110 4.9 21.0 1.0 N A:PRO122 4.9 19.6 1.0 C A:LYS109 5.0 27.2 1.0

Zinc binding site 3 out of 4 in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Complex with Nadp+


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 - Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:10.3 occ:1.00 OE2 B:GLU77 2.0 11.3 1.0 NE2 B:HIS76 2.0 10.5 1.0 SG B:CYS54 2.3 12.3 1.0 SG B:CYS162 2.3 10.5 1.0 CE1 B:HIS76 3.0 11.7 1.0 CD2 B:HIS76 3.1 10.2 1.0 CD B:GLU77 3.1 9.9 1.0 CB B:CYS162 3.2 9.3 1.0 CB B:CYS54 3.3 11.7 1.0 NH1 B:ARG344 3.5 10.9 0.5 CG B:GLU77 3.7 11.3 1.0 NH1 B:ARG344 3.8 14.2 0.5 OE1 B:GLU77 4.1 11.5 1.0 ND1 B:HIS76 4.1 11.9 1.0 CG B:HIS76 4.2 10.2 1.0 O B:HOH857 4.3 20.7 1.0 NH2 B:ARG344 4.3 17.0 0.5 CZ B:ARG344 4.4 14.7 0.5 O B:HOH702 4.4 18.5 0.5 O B:HOH548 4.5 14.6 1.0 CA B:CYS54 4.5 11.4 1.0 O B:HOH702 4.6 13.1 0.5 N B:CYS54 4.6 12.1 1.0 CZ B:ARG344 4.6 10.1 0.5 CA B:CYS162 4.6 9.0 1.0 O B:HOH502 4.7 13.9 0.5 C B:THR53 4.7 12.1 1.0 CB B:GLU77 4.8 11.1 1.0 CB B:TYR56 4.9 11.9 1.0 O B:THR53 5.0 12.8 1.0

Zinc binding site 4 out of 4 in the Heteroyohimbine Synthase THAS1 From Catharanthus Roseus - Complex with Nadp+


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 - Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn403 b:21.8 occ:1.00 SG B:CYS110 2.3 21.8 1.0 SG B:CYS107 2.3 23.1 1.0 SG B:CYS121 2.4 20.7 1.0 SG B:CYS113 2.4 19.7 1.0 CB B:CYS121 3.2 18.0 1.0 CB B:CYS110 3.4 24.4 1.0 CB B:CYS107 3.4 22.8 1.0 CB B:CYS113 3.4 22.8 1.0 N B:CYS107 3.7 21.3 1.0 N B:CYS110 3.8 27.2 1.0 N B:GLY108 3.8 22.5 1.0 CA B:CYS121 3.9 16.0 1.0 CA B:CYS107 3.9 22.0 1.0 CA B:CYS110 4.1 26.2 1.0 N B:CYS113 4.2 18.7 1.0 C B:CYS107 4.3 23.6 1.0 N B:LYS109 4.4 25.9 1.0 CA B:CYS113 4.4 19.9 1.0 CD B:PRO122 4.6 22.5 1.0 CB B:THR106 4.7 18.1 1.0 C B:CYS121 4.8 18.3 1.0 C B:CYS110 4.8 29.7 1.0 CA B:GLY108 4.8 23.7 1.0 C B:THR106 4.8 20.8 1.0 OG1 B:THR106 4.9 18.9 1.0 N B:PRO122 4.9 20.5 1.0 O B:CYS110 5.0 26.0 1.0 C B:LYS109 5.0 43.3 1.0 C B:GLY108 5.0 23.0 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