Zinc in PDB 5h81: Heteroyohimbine Synthase THAS2 From Catharanthus Roseus - Complex with Nadp+

The structure of Heteroyohimbine Synthase THAS2 From Catharanthus Roseus - Complex with Nadp+, PDB code: 5h81 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)	35.48 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.960, 83.790, 117.160, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.2

The binding sites of Zinc atom in the Heteroyohimbine Synthase THAS2 From Catharanthus Roseus - Complex with Nadp+ (pdb code 5h81). 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 THAS2 From Catharanthus Roseus - Complex with Nadp+, PDB code: 5h81:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Heteroyohimbine Synthase THAS2 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 THAS2 From Catharanthus Roseus - Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:21.6 occ:1.00 OE2 A:GLU71 2.0 21.2 1.0 NE2 A:HIS70 2.0 24.8 1.0 SG A:CYS48 2.3 23.2 1.0 SG A:CYS177 2.3 24.1 1.0 CE1 A:HIS70 3.0 22.4 1.0 CD2 A:HIS70 3.0 24.0 1.0 CD A:GLU71 3.0 22.7 1.0 CB A:CYS177 3.2 24.9 1.0 CB A:CYS48 3.4 23.1 1.0 CG A:GLU71 3.5 21.1 1.0 NH1 A:ARG205 3.9 29.7 1.0 ND1 A:HIS70 4.1 21.8 1.0 CG A:HIS70 4.1 22.8 1.0 OE1 A:GLU71 4.1 22.2 1.0 NH2 A:ARG205 4.2 28.1 1.0 CZ A:ARG205 4.4 27.5 1.0 N A:CYS48 4.5 21.7 1.0 CA A:CYS48 4.5 22.0 1.0 CA A:CYS177 4.7 25.8 1.0 CB A:TRP50 4.8 23.2 1.0 O A:HOH1153 4.8 19.4 1.0 C A:LEU47 4.8 24.1 1.0

Zinc binding site 2 out of 4 in the Heteroyohimbine Synthase THAS2 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 THAS2 From Catharanthus Roseus - Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1002 b:34.1 occ:1.00 SG A:CYS107 2.3 39.9 1.0 SG A:CYS115 2.3 43.2 1.0 SG A:CYS101 2.3 44.7 1.0 SG A:CYS104 2.4 43.9 1.0 CB A:CYS115 3.2 43.3 1.0 CB A:CYS104 3.3 47.4 1.0 CB A:CYS101 3.4 44.2 1.0 CB A:CYS107 3.4 43.0 1.0 N A:CYS101 3.7 41.8 1.0 N A:CYS104 3.9 49.8 1.0 N A:GLY102 3.9 43.2 1.0 CA A:CYS101 4.0 42.6 1.0 CA A:CYS115 4.0 42.3 1.0 CA A:CYS104 4.2 48.2 1.0 N A:CYS107 4.2 41.9 1.0 C A:CYS101 4.3 43.2 1.0 CA A:CYS107 4.4 42.6 1.0 N A:LYS103 4.5 50.4 1.0 CD A:PRO116 4.6 49.3 1.0 CB A:SER100 4.7 37.5 1.0 C A:SER100 4.8 40.0 1.0 C A:CYS115 4.9 44.1 1.0 C A:CYS104 4.9 47.8 1.0 CA A:GLY102 5.0 45.3 1.0 C A:LYS103 5.0 53.2 1.0

Zinc binding site 3 out of 4 in the Heteroyohimbine Synthase THAS2 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 THAS2 From Catharanthus Roseus - Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1001 b:20.1 occ:1.00 OE2 B:GLU71 2.0 23.7 1.0 NE2 B:HIS70 2.0 19.1 1.0 SG B:CYS48 2.3 21.8 1.0 SG B:CYS177 2.4 21.7 1.0 CE1 B:HIS70 2.9 18.8 1.0 CD2 B:HIS70 3.0 19.8 1.0 CD B:GLU71 3.0 20.5 1.0 CB B:CYS177 3.3 21.9 1.0 CB B:CYS48 3.4 22.6 1.0 CG B:GLU71 3.5 19.5 1.0 NH1 B:ARG205 3.9 31.5 1.0 ND1 B:HIS70 4.0 18.2 1.0 CG B:HIS70 4.1 19.1 1.0 OE1 B:GLU71 4.1 21.5 1.0 NH2 B:ARG205 4.2 27.8 1.0 CZ B:ARG205 4.4 27.4 1.0 N B:CYS48 4.5 20.3 1.0 CA B:CYS48 4.5 21.7 1.0 O B:HOH1180 4.6 14.9 1.0 CA B:CYS177 4.7 21.6 1.0 C B:LEU47 4.8 23.4 1.0 CB B:TRP50 4.9 24.8 1.0

Zinc binding site 4 out of 4 in the Heteroyohimbine Synthase THAS2 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 THAS2 From Catharanthus Roseus - Complex with Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1002 b:26.7 occ:1.00 SG B:CYS107 2.3 30.3 1.0 SG B:CYS115 2.3 30.2 1.0 SG B:CYS104 2.3 28.5 1.0 SG B:CYS101 2.3 31.9 1.0 CB B:CYS115 3.2 28.5 1.0 CB B:CYS104 3.3 32.0 1.0 CB B:CYS107 3.4 30.9 1.0 CB B:CYS101 3.4 33.4 1.0 N B:CYS101 3.7 30.5 1.0 N B:CYS104 3.9 35.1 1.0 N B:GLY102 3.9 31.2 1.0 CA B:CYS101 4.0 32.2 1.0 CA B:CYS115 4.0 29.8 1.0 CA B:CYS104 4.2 33.0 1.0 N B:CYS107 4.2 27.3 1.0 C B:CYS101 4.3 32.2 1.0 CA B:CYS107 4.4 29.0 1.0 N B:LYS103 4.5 35.2 1.0 CB B:SER100 4.7 25.8 1.0 CD B:PRO116 4.7 36.2 1.0 C B:SER100 4.8 28.3 1.0 C B:CYS104 4.9 31.3 1.0 C B:CYS115 4.9 31.1 1.0 CA B:GLY102 4.9 33.2 1.0 C B:LYS103 5.0 38.4 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