Cobalt in PDB 4iww: 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: 4iww 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)	123.57 / 2.30
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	60.265, 60.265, 123.566, 90.00, 90.00, 120.00
R / Rfree (%)	20.9 / 26.4

The binding sites of Cobalt atom in the Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy (pdb code 4iww). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy, PDB code: 4iww:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co 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:Co307 b:22.1 occ:1.00 OD2 A:ASP184 2.0 23.1 1.0 N2 A:BP5133 2.1 13.3 1.0 OE1 A:GLU159 2.2 18.1 1.0 N1 A:BP5133 2.2 17.9 1.0 O A:HOH416 2.4 26.9 1.0 OE2 A:GLU159 2.5 12.2 1.0 CD A:GLU159 2.6 16.6 1.0 CG A:ASP184 2.9 23.6 1.0 C6 A:BP5133 3.0 13.5 1.0 C3 A:BP5133 3.0 14.7 1.0 C11 A:BP5133 3.1 12.1 1.0 OD1 A:ASP184 3.2 23.8 1.0 C4 A:BP5133 3.2 16.1 1.0 CG A:GLU159 4.1 13.6 1.0 C7 A:BP5133 4.3 12.9 1.0 C2 A:BP5133 4.3 15.2 1.0 CB A:ASP184 4.4 23.4 1.0 C9 A:BP5133 4.4 13.5 1.0 C5 A:BP5133 4.5 13.5 1.0 O A:HOH433 4.6 25.6 1.0 CB A:GLU159 4.8 14.3 1.0 OG A:SER180 4.8 21.9 1.0 O A:GLN182 4.8 22.7 1.0 C8 A:BP5133 4.9 12.8 1.0 C1 A:BP5133 4.9 15.8 1.0

Cobalt binding site 2 out of 2 in the Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Computational Design of An Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy within 5.0Å range: probe atom residue distance (Å) B Occ B:Co304 b:23.5 occ:1.00 OE2 B:GLU159 2.1 19.6 1.0 OD2 B:ASP184 2.1 27.4 1.0 N2 B:BP5133 2.2 12.8 1.0 O B:HOH415 2.3 21.0 1.0 N1 B:BP5133 2.3 17.3 1.0 OE1 B:GLU159 2.6 13.5 1.0 CD B:GLU159 2.7 17.0 1.0 C6 B:BP5133 3.0 12.9 1.0 CG B:ASP184 3.0 26.4 1.0 C3 B:BP5133 3.1 14.4 1.0 C11 B:BP5133 3.1 12.7 1.0 C4 B:BP5133 3.2 16.4 1.0 OD1 B:ASP184 3.3 26.9 1.0 CG B:GLU159 4.1 15.4 1.0 O B:HOH432 4.3 33.8 1.0 C7 B:BP5133 4.4 10.0 1.0 C2 B:BP5133 4.4 15.9 1.0 CB B:ASP184 4.4 25.0 1.0 C9 B:BP5133 4.4 12.7 1.0 C5 B:BP5133 4.5 14.9 1.0 OG B:SER180 4.8 21.2 1.0 CB B:GLU159 4.9 14.9 1.0 O B:GLN182 4.9 22.2 1.0 C8 B:BP5133 4.9 11.0 1.0 CD2 B:LEU131 4.9 13.2 1.0 C1 B:BP5133 5.0 16.3 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