Nickel in PDB 4ix0: Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy

The structure of Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy, PDB code: 4ix0 was solved by J.Mills, J.Bolduc, S.Khare, B.Stoddard, D.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.99 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.573, 62.790, 92.709, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 25.7

The binding sites of Nickel atom in the Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy (pdb code 4ix0). 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 Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy, PDB code: 4ix0:

Nickel binding site 1 out of 1 in the Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni301 b:30.1 occ:1.00 OD2 A:ASP184 1.9 39.2 1.0 OE1 A:GLU159 2.1 24.9 1.0 N1 A:BP5133 2.1 26.0 1.0 O A:HOH418 2.1 24.9 1.0 N2 A:BP5133 2.1 22.9 1.0 OE2 A:GLU159 2.4 29.1 1.0 CD A:GLU159 2.6 22.2 1.0 C3 A:BP5133 2.8 24.4 1.0 C6 A:BP5133 2.8 24.8 1.0 CG A:ASP184 2.9 46.6 1.0 C4 A:BP5133 3.1 24.9 1.0 C11 A:BP5133 3.2 20.8 1.0 OD1 A:ASP184 3.3 44.6 1.0 CG A:GLU159 4.0 19.5 1.0 C7 A:BP5133 4.2 26.8 1.0 C2 A:BP5133 4.2 23.6 1.0 CB A:ASP184 4.3 49.7 1.0 C5 A:BP5133 4.4 23.6 1.0 C9 A:BP5133 4.4 19.1 1.0 CB A:GLU159 4.6 19.5 1.0 OG A:SER180 4.7 39.8 1.0 C1 A:BP5133 4.8 24.3 1.0 C8 A:BP5133 4.8 20.1 1.0 CD2 A:LEU131 4.9 10.8 1.0 CB A:SER180 5.0 36.6 1.0

J.H.Mills, S.D.Khare, J.M.Bolduc, F.Forouhar, V.K.Mulligan, S.Lew, J.Seetharaman, L.Tong, B.L.Stoddard, D.Baker. Computational Design of An Unnatural Amino Acid Dependent Metalloprotein with Atomic Level Accuracy. J.Am.Chem.Soc. V. 135 13393 2013.
ISSN: ISSN 0002-7863
PubMed: 23924187
DOI: 10.1021/JA403503M