Nickel in PDB 4lc7: Aminooxazoline Inhibitor of Bace-1

All present enzymatic activity of Aminooxazoline Inhibitor of Bace-1:
3.4.23.46;

The structure of Aminooxazoline Inhibitor of Bace-1, PDB code: 4lc7 was solved by M.P.Huestis, W.Liu, M.Volgraf, H.E.Purkey, C.Wu, W.Wang, D.Smith, G.P.A.Vigers, D.Dutcher, K.W.Hunt, M.Siu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.78 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	74.938, 103.900, 100.498, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 23.7

The structure of Aminooxazoline Inhibitor of Bace-1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Nickel atom in the Aminooxazoline Inhibitor of Bace-1 (pdb code 4lc7). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total only one binding site of Nickel was determined in the Aminooxazoline Inhibitor of Bace-1, PDB code: 4lc7:

Nickel binding site 1 out of 1 in the Aminooxazoline Inhibitor of Bace-1


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Aminooxazoline Inhibitor of Bace-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni501 b:29.1 occ:1.00 ND1 A:HIS457 2.1 37.5 1.0 NE2 A:HIS459 2.2 34.1 1.0 CE1 A:HIS457 3.0 37.3 1.0 CG A:HIS457 3.1 38.9 1.0 CD2 A:HIS459 3.1 36.5 1.0 CE1 A:HIS459 3.2 36.8 1.0 CB A:HIS457 3.5 39.1 1.0 NE2 A:HIS457 4.1 35.9 1.0 CD2 A:HIS457 4.2 37.0 1.0 ND1 A:HIS459 4.3 36.4 1.0 CG A:HIS459 4.3 37.3 1.0 CA A:HIS457 5.0 39.3 1.0

M.P.Huestis, W.Liu, M.Volgraf, H.Purkey, C.Yu, W.Wang, D.Smith, G.Vigers, D.Dutcher, K.W.Hunt, M.Siu. Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-Hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (Bace-1) Tetrahedron Lett. 2013.
ISSN: ISSN 0040-4039
DOI: 10.1016/J.TETLET.2013.07.136