Calcium in PDB 5uw6: PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp

The structure of PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp, PDB code: 5uw6 was solved by J.R.Chekan, S.K.Nair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.20 / 3.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	65.508, 85.456, 138.123, 87.60, 78.17, 89.38
R / Rfree (%)	17.2 / 22

The binding sites of Calcium atom in the PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp (pdb code 5uw6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp, PDB code: 5uw6:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca802 b:41.4 occ:1.00 O A:ALA717 2.7 35.6 1.0 OE2 A:GLU719 3.1 35.6 1.0 OE1 A:GLU719 3.3 38.3 1.0 CD A:GLU719 3.6 36.7 1.0 C A:ALA717 3.9 33.8 1.0 OD1 A:ASN683 4.1 36.2 1.0 O A:ARG554 4.3 44.5 1.0 O A:GLY580 4.4 24.4 1.0 CA A:ALA717 4.8 32.8 1.0 CA A:GLY580 4.8 25.8 1.0 ND2 A:ASN683 4.8 37.1 1.0 N A:LEU718 4.9 32.9 1.0 CG A:ASN683 4.9 36.8 1.0 CA A:LEU718 4.9 32.6 1.0

Calcium binding site 2 out of 4 in the PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca802 b:37.1 occ:1.00 OD2 B:ASP67 2.4 45.2 1.0 O B:GLU64 2.9 41.0 1.0 CG B:ASP67 3.3 42.3 1.0 OD1 B:ASP67 3.5 45.3 1.0 C B:GLU64 4.0 38.6 1.0 CB B:GLU64 4.2 49.1 1.0 CA B:GLU64 4.4 42.6 1.0 CB B:ASP67 4.7 39.9 1.0 CG B:GLU64 4.8 56.0 1.0

Calcium binding site 3 out of 4 in the PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca803 b:30.8 occ:1.00 O B:ALA717 2.6 28.4 1.0 OE2 B:GLU719 2.8 43.7 1.0 OE1 B:GLU719 3.1 43.9 1.0 CD B:GLU719 3.3 42.5 1.0 C B:ALA717 3.8 29.9 1.0 O B:ARG554 4.2 40.5 1.0 OD1 B:ASN683 4.4 27.0 1.0 O B:GLY580 4.6 26.6 1.0 CA B:LEU718 4.7 32.0 1.0 N B:LEU718 4.7 30.3 1.0 CA B:ALA717 4.7 30.6 1.0 CG B:GLU719 4.8 40.0 1.0 CA B:GLY580 4.9 27.8 1.0

Calcium binding site 4 out of 4 in the PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of PCY1 in Complex with Follower Peptide and Covalent Inhibitor Zpp within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca802 b:27.9 occ:1.00 OE2 C:GLU64 2.7 56.6 1.0 O C:GLU61 3.1 41.4 1.0 OE1 C:GLU64 3.2 65.5 1.0 CD C:GLU64 3.4 58.4 1.0 C C:GLU61 4.1 42.9 1.0 CA C:GLU61 4.4 42.1 1.0 CB C:GLU61 4.5 47.6 1.0 CG C:GLU64 4.8 53.3 1.0 CG C:GLU61 4.9 52.9 1.0

J.R.Chekan, P.Estrada, P.S.Covello, S.K.Nair. Characterization of the Macrocyclase Involved in the Biosynthesis of Ripp Cyclic Peptides in Plants. Proc. Natl. Acad. Sci. V. 114 6551 2017U.S.A..
ISSN: ESSN 1091-6490
PubMed: 28584123
DOI: 10.1073/PNAS.1620499114