Calcium in PDB 6u3i: Design of Organo-Peptides As Bipartite PCSK9 Antagonists

The structure of Design of Organo-Peptides As Bipartite PCSK9 Antagonists, PDB code: 6u3i was solved by M.H.Ultsch, D.Kirchhofer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.20 / 2.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	111.570, 143.030, 241.230, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21.7

The binding sites of Calcium atom in the Design of Organo-Peptides As Bipartite PCSK9 Antagonists (pdb code 6u3i). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Design of Organo-Peptides As Bipartite PCSK9 Antagonists, PDB code: 6u3i:

Calcium binding site 1 out of 1 in the Design of Organo-Peptides As Bipartite PCSK9 Antagonists


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Design of Organo-Peptides As Bipartite PCSK9 Antagonists within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca801 b:83.3 occ:1.00 O A:CYS552 2.6 42.5 1.0 O A:HIS557 2.8 41.5 1.0 O A:GLN554 2.9 46.3 1.0 HA A:GLN555 3.6 44.1 1.0 H A:HIS557 3.7 42.0 1.0 C A:GLN554 3.7 46.3 1.0 C A:CYS552 3.9 42.1 1.0 H A:GLY556 3.9 44.2 1.0 C A:HIS557 4.0 43.0 1.0 HB2 A:CYS552 4.1 40.5 1.0 H A:GLN554 4.2 38.9 1.0 N A:GLN554 4.2 39.0 1.0 N A:HIS557 4.3 42.0 1.0 HB2 A:HIS557 4.3 38.3 1.0 C A:HIS553 4.4 44.6 1.0 CA A:GLN555 4.4 44.2 1.0 HA A:HIS553 4.4 37.4 1.0 N A:GLN555 4.4 43.5 1.0 N A:GLY556 4.4 44.3 1.0 HA A:VAL558 4.5 41.0 1.0 OE1 A:GLN555 4.5 68.5 1.0 HB3 A:CYS552 4.5 40.0 1.0 CA A:GLN554 4.6 39.5 1.0 CA A:HIS557 4.7 40.0 1.0 N A:HIS553 4.7 37.1 1.0 CB A:CYS552 4.7 40.3 1.0 CA A:HIS553 4.7 37.4 1.0 C A:GLN555 4.8 46.9 1.0 O A:HIS553 4.8 48.4 1.0 CA A:CYS552 4.9 39.1 1.0

D.J.Burdick, N.J.Skelton, M.Ultsch, M.H.Beresini, C.Eigenbrot, W.Li, Y.Zhang, H.Nguyen, M.Kong-Beltran, J.G.Quinn, D.Kirchhofer. Design of Organo-Peptides As Bipartite PCSK9 Antagonists. Acs Chem.Biol. 2020.
ISSN: ESSN 1554-8937
PubMed: 31962046
DOI: 10.1021/ACSCHEMBIO.9B00899