Calcium in PDB 9fce: Beli in Complex with Sam From Streptomyces Sp. UCK14

The structure of Beli in Complex with Sam From Streptomyces Sp. UCK14, PDB code: 9fce was solved by W.Kuttenlochner, P.Beller, L.Kaysser, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.95
Space group	F 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.43, 165, 165.67, 90, 90, 90
R / Rfree (%)	17 / 20.7

The binding sites of Calcium atom in the Beli in Complex with Sam From Streptomyces Sp. UCK14 (pdb code 9fce). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Beli in Complex with Sam From Streptomyces Sp. UCK14, PDB code: 9fce:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Beli in Complex with Sam From Streptomyces Sp. UCK14


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Beli in Complex with Sam From Streptomyces Sp. UCK14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:49.2 occ:1.00 O A:HOH427 2.2 58.3 1.0 O A:HOH468 2.2 61.2 1.0 NE2 A:HIS123 2.2 50.6 1.0 NE2 A:HIS122 2.3 41.9 1.0 OD1 A:ASP191 2.5 52.0 1.0 CE1 A:HIS123 2.8 50.5 1.0 CD2 A:HIS122 3.1 40.4 1.0 CE1 A:HIS122 3.2 38.9 1.0 CD2 A:HIS123 3.3 48.7 1.0 CG A:ASP191 3.6 48.0 1.0 ND1 A:HIS123 3.9 48.3 1.0 O A:HOH412 4.0 68.7 1.0 OD2 A:ASP191 4.1 52.2 1.0 CG A:HIS123 4.2 45.6 1.0 CG A:HIS122 4.3 39.1 1.0 ND1 A:HIS122 4.3 37.8 1.0 OE1 A:GLN151 4.3 49.5 1.0 O A:ARG187 4.6 53.7 1.0 O A:LEU119 4.7 37.0 1.0 CB A:ASP191 4.8 45.2 1.0

Calcium binding site 2 out of 2 in the Beli in Complex with Sam From Streptomyces Sp. UCK14


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Beli in Complex with Sam From Streptomyces Sp. UCK14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca801 b:81.3 occ:1.00 O B:HOH904 2.1 58.1 1.0 NE2 B:HIS122 2.3 39.0 1.0 O B:HOH952 2.4 63.1 1.0 NE2 B:HIS123 2.6 63.0 1.0 O B:HOH948 2.8 79.3 1.0 CE1 B:HIS123 2.9 60.8 1.0 OD1 B:ASP191 3.0 53.8 1.0 CD2 B:HIS122 3.2 41.7 1.0 CE1 B:HIS122 3.4 41.4 1.0 OD2 B:ASP191 3.5 52.1 1.0 CG B:ASP191 3.5 48.2 1.0 CD2 B:HIS123 3.6 58.0 1.0 ND1 B:HIS123 3.9 59.1 1.0 CG B:HIS123 4.3 53.6 1.0 CG B:HIS122 4.4 40.8 1.0 OE1 B:GLN151 4.4 49.2 1.0 ND1 B:HIS122 4.4 39.5 1.0 O B:LEU119 4.7 43.5 1.0 CB B:ASP191 4.8 42.9 1.0 O B:HOH927 5.0 53.3 1.0

W.Kuttenlochner, P.Beller, L.Kaysser, M.Groll. Deciphering the Sam- and Metal-Dependent Mechanism of O-Methyltransferases in Cystargolide and Belactosin Biosynthesis: A Structure-Activity Relationship Study. J.Biol.Chem. 07646 2024.
ISSN: ESSN 1083-351X
PubMed: 39121999
DOI: 10.1016/J.JBC.2024.107646