Zinc in PDB 6ku2: The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412

The structure of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412, PDB code: 6ku2 was solved by L.Wu, P.H.Liu, J.H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.34 / 2.34
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.683, 88.240, 90.771, 90.00, 90.35, 90.00
R / Rfree (%)	17.1 / 22.8

The structure of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Bromine	(Br)	2 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Zinc atom in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 (pdb code 6ku2). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412, PDB code: 6ku2:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn506 b:30.5 occ:0.57 O A:HOH705 1.7 26.1 1.0 NE2 A:HIS391 1.8 25.7 1.0 NE2 A:HIS74 2.0 21.8 1.0 OD2 A:ASP150 2.2 31.5 1.0 CE1 A:HIS391 2.7 22.9 1.0 CD2 A:HIS391 2.9 22.5 1.0 CE1 A:HIS74 3.0 22.9 1.0 CD2 A:HIS74 3.0 22.6 1.0 CG A:ASP150 3.1 29.2 1.0 CB A:ASP150 3.3 26.6 1.0 OH A:TYR390 3.4 22.8 1.0 ND1 A:HIS391 3.8 22.5 1.0 CG A:HIS391 3.9 22.2 1.0 ND1 A:HIS74 4.1 22.4 1.0 CZ A:TYR390 4.1 23.5 1.0 CG A:HIS74 4.1 21.9 1.0 OD1 A:ASP150 4.2 32.2 1.0 OH A:TYR61 4.5 21.6 1.0 N A:GLY77 4.5 23.7 1.0 CA A:ASP150 4.5 24.6 1.0 C A:ASP150 4.6 24.2 1.0 CE1 A:TYR390 4.7 22.8 1.0 CE2 A:TYR390 4.8 22.4 1.0 N A:ARG151 4.9 25.2 1.0 O A:ALA78 4.9 23.3 1.0 O A:ASP150 5.0 22.2 1.0

Zinc binding site 2 out of 2 in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 within 5.0Å range: probe atom residue distance (Å) B Occ E:Zn508 b:34.7 occ:0.61 O E:HOH644 2.0 31.3 1.0 NE2 E:HIS391 2.0 34.6 1.0 NE2 E:HIS74 2.0 27.2 1.0 OD2 E:ASP150 2.3 35.5 1.0 CE1 E:HIS391 2.9 30.8 1.0 CE1 E:HIS74 3.0 25.4 1.0 CD2 E:HIS74 3.0 25.2 1.0 CD2 E:HIS391 3.1 31.2 1.0 CG E:ASP150 3.1 31.2 1.0 CB E:ASP150 3.2 29.7 1.0 OH E:TYR390 3.4 31.8 1.0 ND1 E:HIS391 4.0 32.5 1.0 ND1 E:HIS74 4.1 24.1 1.0 CG E:HIS391 4.1 31.7 1.0 CZ E:TYR390 4.1 29.9 1.0 OD1 E:ASP150 4.2 32.0 1.0 CG E:HIS74 4.2 22.8 1.0 CA E:ASP150 4.4 27.5 1.0 N E:GLY77 4.4 28.5 1.0 OH E:TYR61 4.5 23.0 1.0 C E:ASP150 4.5 25.2 1.0 CE1 E:TYR390 4.8 29.9 1.0 CE2 E:TYR390 4.8 30.4 1.0 O E:HOH659 4.9 32.2 1.0 O E:ALA78 4.9 37.8 1.0 O E:ASP150 4.9 25.7 1.0 N E:ARG151 4.9 25.8 1.0

R.Cheng, L.Wu, R.Lai, C.Peng, N.Naowarojna, W.Hu, X.Li, S.A.Whelan, N.Lee, J.Lopez, C.Zhao, Y.Yong, J.Xue, X.Jiang, M.W.Grinstaff, Z.Deng, J.Chen, Q.Cui, J.H.Zhou, P.Liu. Single-Step Replacement of An Unreactive C-H Bond By A C-S Bond Using Polysulfide As the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis Acs Catalysis V. 10 8981 2020.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.0C01809