Magnesium in PDB 7wj6: Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc

The structure of Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc, PDB code: 7wj6 was solved by S.Huang, H.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.94 / 2.55
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.199, 96.199, 115.453, 90, 90, 120
R / Rfree (%)	21.1 / 26

The binding sites of Magnesium atom in the Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc (pdb code 7wj6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc, PDB code: 7wj6:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in the Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:51.4 occ:1.00 N A:GLN187 3.1 64.6 1.0 N A:ARG221 3.1 61.6 1.0 CG A:ARG221 3.6 69.3 1.0 CB A:GLN187 3.6 66.1 1.0 CA A:ASP220 3.7 61.9 1.0 CB A:ASP220 3.7 60.3 1.0 CB A:ARG221 3.8 59.4 1.0 CA A:PHE186 3.8 64.8 1.0 C A:ASP220 3.9 61.2 1.0 C A:PHE186 4.0 65.1 1.0 CA A:GLN187 4.0 69.1 1.0 CB A:PHE186 4.0 59.5 1.0 CD A:ARG221 4.0 62.0 1.0 CA A:ARG221 4.1 59.2 1.0 CD1 A:PHE186 4.2 61.1 1.0 O A:HOH402 4.6 59.2 1.0 CG A:PHE186 4.6 62.9 1.0 NH1 B:ARG41 4.7 65.2 1.0 NE A:ARG221 4.8 74.8 1.0 O A:GLN187 4.9 70.8 1.0 C A:GLN187 4.9 68.8 1.0

Magnesium binding site 2 out of 6 in the Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:69.4 occ:1.00 O A:GLN219 2.1 64.3 1.0 O A:ALA185 2.3 61.2 1.0 O A:LEU216 2.5 57.0 1.0 O A:LEU217 3.1 62.0 1.0 C A:GLN219 3.2 58.3 1.0 C A:LEU217 3.5 55.6 1.0 C A:ALA185 3.6 63.5 1.0 C A:LEU216 3.6 63.7 1.0 N A:GLN219 3.8 55.1 1.0 CA A:LEU217 3.9 56.7 1.0 CA A:GLN219 4.1 57.6 1.0 C A:VAL218 4.1 56.3 1.0 N A:ASP220 4.1 55.8 1.0 N A:VAL218 4.2 52.8 1.0 N A:LEU217 4.2 62.0 1.0 CD1 A:PHE186 4.2 61.1 1.0 NH1 B:ARG41 4.2 65.2 1.0 CA A:ASP220 4.3 61.9 1.0 CA A:ALA185 4.4 64.6 1.0 CE1 A:PHE186 4.4 64.2 1.0 O A:VAL218 4.5 61.6 1.0 N A:PHE186 4.5 62.9 1.0 CA A:PHE186 4.6 64.8 1.0 O A:THR215 4.7 57.2 1.0 NH2 B:ARG41 4.7 66.0 1.0 CA A:VAL218 4.7 53.7 1.0 CA A:LEU216 4.8 55.1 1.0 CG A:PHE186 4.8 62.9 1.0 CB A:GLN219 4.9 64.3 1.0 CZ B:ARG41 4.9 67.2 1.0

Magnesium binding site 3 out of 6 in the Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:66.1 occ:1.00 OE1 A:GLN34 2.6 75.5 1.0 NH1 A:ARG92 2.8 74.9 1.0 O A:VAL35 2.9 58.1 1.0 O A:GLY26 3.4 62.8 1.0 CD A:ARG92 3.5 67.7 1.0 N A:VAL35 3.6 61.1 1.0 CB A:GLN34 3.6 65.8 1.0 CG A:ARG92 3.7 56.9 1.0 CD A:GLN34 3.7 73.1 1.0 CB A:ALA25 3.7 59.1 1.0 N A:GLY26 3.8 62.7 1.0 CZ A:ARG92 3.8 80.9 1.0 C A:VAL35 3.9 57.2 1.0 CB A:ARG92 3.9 57.1 1.0 CA A:GLN34 4.0 66.2 1.0 C A:GLN34 4.0 63.6 1.0 CA A:ALA25 4.1 56.6 1.0 NE A:ARG92 4.1 88.2 1.0 CG A:GLN34 4.2 70.7 1.0 C A:ALA25 4.3 59.4 1.0 CA A:VAL35 4.4 56.9 1.0 C A:GLY26 4.4 69.0 1.0 CA A:GLY26 4.7 63.7 1.0 NE2 A:GLN34 4.8 79.8 1.0 N A:VAL36 4.9 51.1 1.0 O A:GLN34 4.9 63.8 1.0

Magnesium binding site 4 out of 6 in the Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:60.6 occ:1.00 O A:LEU64 2.5 51.4 1.0 O A:PRO74 2.7 53.8 1.0 O A:HOH406 2.8 44.7 1.0 C A:LEU64 3.4 49.9 1.0 CA A:ALA75 3.6 47.7 1.0 C A:PRO74 3.6 48.7 1.0 CG1 A:VAL73 3.7 51.9 1.0 CA A:ALA68 3.7 53.5 1.0 CB A:LEU64 3.8 44.7 1.0 CA A:LEU64 3.9 51.3 1.0 N A:ALA75 3.9 46.4 1.0 N A:ALA68 4.0 46.9 1.0 N A:VAL76 4.1 51.1 1.0 C A:ALA75 4.2 48.3 1.0 CB A:ALA68 4.2 42.2 1.0 O A:VAL73 4.3 54.1 1.0 C A:LEU67 4.3 49.7 1.0 O A:LEU67 4.4 52.3 1.0 CD2 A:LEU64 4.4 43.3 1.0 N A:GLN65 4.5 49.2 1.0 CG2 A:VAL76 4.5 43.8 1.0 C A:VAL73 4.6 51.3 1.0 CB A:ALA75 4.6 47.0 1.0 CB A:VAL73 4.6 50.2 1.0 CG A:LEU64 4.7 48.2 1.0 CA A:PRO74 4.8 50.5 1.0 N A:PRO74 4.8 55.7 1.0 CA A:GLN65 4.9 46.5 1.0 C A:ALA68 5.0 53.0 1.0

Magnesium binding site 5 out of 6 in the Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:80.0 occ:1.00 N B:GLN187 2.9 82.7 1.0 N B:ARG221 3.1 76.8 1.0 CB B:ARG221 3.5 78.3 1.0 CA B:PHE186 3.6 77.3 1.0 CB B:GLN187 3.6 77.7 1.0 C B:PHE186 3.7 83.0 1.0 CA B:ASP220 3.8 75.5 1.0 CA B:ARG221 3.8 73.7 1.0 C B:ASP220 3.8 80.6 1.0 CA B:GLN187 3.9 84.4 1.0 CB B:PHE186 4.0 73.3 1.0 CD1 B:PHE186 4.3 73.0 1.0 CB B:ASP220 4.3 67.8 1.0 O B:ALA185 4.6 78.8 1.0 MG B:MG302 4.7 86.7 1.0 CG B:PHE186 4.7 75.6 1.0 O B:GLN219 4.7 71.6 1.0 CG B:ARG221 4.8 78.7 1.0 N B:PHE186 4.8 77.8 1.0 O B:PHE186 4.9 83.8 1.0 O B:ASP220 4.9 78.2 1.0

Magnesium binding site 6 out of 6 in the Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structure of the Kinase Domain of A Class III Lanthipeptide Synthetase Curkc within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:86.7 occ:1.00 O B:GLN219 2.5 71.6 1.0 O B:ALA185 2.5 78.8 1.0 O B:LEU217 2.8 74.0 1.0 O B:LEU216 3.1 73.8 1.0 C B:LEU217 3.4 75.5 1.0 C B:GLN219 3.5 78.1 1.0 C B:ALA185 3.7 76.2 1.0 N B:GLN219 3.9 79.2 1.0 CA B:LEU217 4.0 76.9 1.0 CE1 A:HIS85 4.0 73.5 1.0 C B:VAL218 4.1 78.1 1.0 C B:LEU216 4.2 74.0 1.0 N B:VAL218 4.2 76.0 1.0 CA B:GLN219 4.3 80.0 1.0 O B:VAL218 4.4 71.1 1.0 N B:ASP220 4.4 74.8 1.0 ND1 A:HIS85 4.5 70.4 1.0 CA B:ALA185 4.5 77.6 1.0 N B:LEU217 4.5 72.3 1.0 N B:PHE186 4.6 77.8 1.0 CA B:ASP220 4.6 75.5 1.0 MG B:MG301 4.7 80.0 1.0 CA B:PHE186 4.7 77.3 1.0 CA B:VAL218 4.7 83.0 1.0 CD1 B:PHE186 4.9 73.0 1.0 O B:PRO184 5.0 76.7 1.0

S.Huang, Y.Wang, C.Cai, X.Xiao, S.Liu, Y.Ma, X.Xie, Y.Liang, H.Chen, J.Zhu, J.D.Hegemann, H.Yao, W.Wei, H.Wang. Discovery of A Unique Structural Motif in Lanthipeptide Synthetases For Substrate Binding and Interdomain Interactions. Angew.Chem.Int.Ed.Engl. V. 61 11382 2022.
ISSN: ESSN 1521-3773
PubMed: 36102578
DOI: 10.1002/ANIE.202211382