Sodium in PDB 5yao: The Complex Structure of SZ529 and Expoxid

All present enzymatic activity of The Complex Structure of SZ529 and Expoxid:
3.3.2.8;

The structure of The Complex Structure of SZ529 and Expoxid, PDB code: 5yao was solved by W.Lian, Z.T.Sun, J.H.Zhou, M.T.Reetz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.13 / 2.61
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	53.226, 61.097, 120.793, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 28.2

The binding sites of Sodium atom in the The Complex Structure of SZ529 and Expoxid (pdb code 5yao). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the The Complex Structure of SZ529 and Expoxid, PDB code: 5yao:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the The Complex Structure of SZ529 and Expoxid


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of The Complex Structure of SZ529 and Expoxid within 5.0Å range: probe atom residue distance (Å) B Occ A:Na202 b:49.7 occ:1.00 O A:ALA19 2.6 39.6 1.0 OG A:SER21 2.9 42.4 1.0 C A:ALA19 3.6 34.5 1.0 CB A:ALA19 4.0 31.8 1.0 CB A:SER21 4.1 42.0 1.0 O A:ASP14 4.2 42.0 1.0 N A:SER21 4.3 38.9 1.0 N A:ALA20 4.4 26.9 1.0 CA A:ALA19 4.4 29.7 1.0 CA A:ALA20 4.5 29.4 1.0 C A:ALA20 4.6 34.0 1.0 OE1 A:GLU25 4.6 29.0 1.0 OD1 B:ASN92 4.7 45.4 1.0 CA A:SER21 4.9 42.9 1.0

Sodium binding site 2 out of 2 in the The Complex Structure of SZ529 and Expoxid


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of The Complex Structure of SZ529 and Expoxid within 5.0Å range: probe atom residue distance (Å) B Occ B:Na201 b:54.2 occ:1.00 OG B:SER21 2.6 56.8 1.0 O B:ALA19 3.3 50.6 1.0 CB B:SER21 3.9 39.4 1.0 O B:ASP14 4.2 57.8 1.0 CB B:ALA19 4.4 56.1 1.0 OD1 A:ASN92 4.4 34.4 1.0 C B:ALA19 4.4 60.0 1.0 CA B:ALA19 4.9 60.8 1.0

Z.Sun, L.Wu, M.Bocola, H.C.S.Chan, R.Lonsdale, X.D.Kong, S.Yuan, J.Zhou, M.T.Reetz. Structural and Computational Insight Into the Catalytic Mechanism of Limonene Epoxide Hydrolase Mutants in Stereoselective Transformations J. Am. Chem. Soc. V. 140 310 2018.
ISSN: ESSN 1520-5126
PubMed: 29232125
DOI: 10.1021/JACS.7B10278