Calcium in PDB 9fcy: Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea

The structure of Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea, PDB code: 9fcy 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 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.97, 106.17, 99.07, 90, 90.25, 90
R / Rfree (%)	14.9 / 19.6

The binding sites of Calcium atom in the Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea (pdb code 9fcy). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea, PDB code: 9fcy:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca902 b:44.3 occ:1.00 NE2 A:HIS122 2.2 32.1 1.0 OD1 A:ASP191 2.2 49.3 1.0 NE2 A:HIS123 2.4 47.0 1.0 CG A:ASP191 3.1 45.5 1.0 CD2 A:HIS122 3.1 31.4 1.0 CE1 A:HIS123 3.2 47.4 1.0 CE1 A:HIS122 3.2 33.0 1.0 CD2 A:HIS123 3.3 47.1 1.0 OD2 A:ASP191 3.4 53.2 1.0 OE1 A:GLN151 4.0 35.6 1.0 ND1 A:HIS123 4.2 47.2 1.0 ND1 A:HIS122 4.3 30.6 1.0 CG A:HIS122 4.3 29.5 1.0 CG A:HIS123 4.3 43.9 1.0 CB A:ASP191 4.4 41.5 1.0 O A:ARG187 4.9 51.5 1.0 CD A:GLN151 4.9 36.1 1.0 CA A:ASP191 4.9 38.6 1.0 O A:LEU119 4.9 29.6 1.0 O A:HOH1040 5.0 66.3 1.0

Calcium binding site 2 out of 4 in the Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca902 b:43.9 occ:1.00 NE2 B:HIS122 2.1 27.4 1.0 OD1 B:ASP191 2.3 48.2 1.0 NE2 B:HIS123 2.4 45.1 1.0 CE1 B:HIS122 3.0 28.9 1.0 CE1 B:HIS123 3.1 44.6 1.0 CD2 B:HIS122 3.2 29.0 1.0 CG B:ASP191 3.2 42.7 1.0 CD2 B:HIS123 3.4 41.4 1.0 OD2 B:ASP191 3.4 49.3 1.0 OE1 B:GLN151 4.0 31.4 1.0 ND1 B:HIS123 4.1 46.6 1.0 ND1 B:HIS122 4.2 28.4 1.0 CG B:HIS122 4.3 28.1 1.0 CG B:HIS123 4.3 39.7 1.0 CB B:ASP191 4.5 38.3 1.0 O B:LEU119 4.8 29.9 1.0 CD B:GLN151 4.9 31.6 1.0 CA B:ASP191 5.0 37.5 1.0

Calcium binding site 3 out of 4 in the Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca902 b:43.5 occ:1.00 NE2 C:HIS122 2.1 28.2 1.0 OD1 C:ASP191 2.3 48.0 1.0 CE1 C:HIS123 2.8 45.8 1.0 NE2 C:HIS123 2.9 41.8 1.0 CE1 C:HIS122 3.0 29.9 1.0 CG C:ASP191 3.2 44.7 1.0 CD2 C:HIS122 3.2 28.3 1.0 OD2 C:ASP191 3.4 51.8 1.0 ND1 C:HIS123 3.8 44.4 1.0 CD2 C:HIS123 3.9 43.1 1.0 OE1 C:GLN151 4.0 35.8 1.0 ND1 C:HIS122 4.1 29.2 1.0 CG C:HIS122 4.3 28.1 1.0 CG C:HIS123 4.5 39.4 1.0 CB C:ASP191 4.5 39.6 1.0 O C:HOH1064 4.8 63.2 1.0 O C:LEU119 4.8 27.7 1.0 CD C:GLN151 4.8 32.8 1.0 CA C:ASP191 5.0 38.4 1.0

Calcium binding site 4 out of 4 in the Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Cysg(N-16)-R21K Mutant in Complex with Sah From Kitasatospora Cystarginea within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca902 b:44.8 occ:1.00 NE2 D:HIS122 2.2 31.5 1.0 OD1 D:ASP191 2.3 50.0 1.0 NE2 D:HIS123 2.5 45.5 1.0 CG D:ASP191 3.1 42.4 1.0 CD2 D:HIS122 3.1 32.0 1.0 CE1 D:HIS122 3.2 33.8 1.0 OD2 D:ASP191 3.3 51.0 1.0 CE1 D:HIS123 3.3 48.8 1.0 CD2 D:HIS123 3.3 47.7 1.0 OE1 D:GLN151 3.9 36.3 1.0 ND1 D:HIS122 4.3 31.2 1.0 CG D:HIS122 4.3 30.1 1.0 ND1 D:HIS123 4.3 46.7 1.0 CG D:HIS123 4.4 43.2 1.0 CB D:ASP191 4.4 40.9 1.0 CD D:GLN151 4.9 34.8 1.0 O D:LEU119 4.9 28.2 1.0 O D:ARG187 4.9 49.1 1.0 CA D:ASP191 4.9 38.5 1.0 O D:HOH1079 5.0 58.8 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