Magnesium in PDB 4lrj: Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+

All present enzymatic activity of Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+:
2.7.11.1;

The structure of Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+, PDB code: 4lrj was solved by M.Cygler, A.M.Grishin, Montreal-Kingston Bacterial Structural Genomicsinitiative (Bsgi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.26 / 1.62
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.698, 98.205, 40.774, 90.00, 96.31, 90.00
R / Rfree (%)	16 / 18.8

The binding sites of Magnesium atom in the Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+ (pdb code 4lrj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+, PDB code: 4lrj:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:54.1 occ:1.00 O1B A:ANP301 2.0 44.9 1.0 O A:HOH551 2.1 39.5 1.0 OD2 A:ASP258 2.2 40.8 1.0 O A:HOH559 2.3 46.8 1.0 O1A A:ANP301 2.4 25.1 1.0 CG A:ASP258 3.0 36.5 1.0 O A:HOH552 3.2 31.8 1.0 PB A:ANP301 3.3 45.9 1.0 CB A:ASP258 3.5 28.0 1.0 PA A:ANP301 3.6 28.4 1.0 O A:HOH521 3.6 31.6 1.0 O A:HOH553 3.6 34.5 1.0 O3A A:ANP301 3.7 70.9 1.0 O A:HOH558 3.7 39.2 1.0 OD1 A:ASN244 3.8 26.9 1.0 O A:HOH450 3.9 32.6 1.0 OD1 A:ASP258 3.9 39.7 1.0 O2G A:ANP301 4.0 38.2 1.0 O2B A:ANP301 4.1 45.2 1.0 NZ A:LYS159 4.4 21.5 1.0 O A:HOH554 4.5 34.7 1.0 N3B A:ANP301 4.5 39.3 1.0 O5' A:ANP301 4.5 32.1 1.0 O2A A:ANP301 4.6 28.5 1.0 PG A:ANP301 4.6 37.4 1.0 CG A:ASN244 4.6 24.2 1.0 CA A:ASP258 4.7 24.1 1.0 O1G A:ANP301 4.8 55.4 1.0 N A:ASP258 4.8 23.0 1.0

Magnesium binding site 2 out of 4 in the Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:26.6 occ:1.00 O A:HOH487 2.0 32.9 1.0 O A:HOH548 2.1 27.5 1.0 O A:ASN193 2.7 22.1 1.0 O A:HOH549 3.1 27.3 1.0 C A:ASN193 3.6 20.6 1.0 CA A:ASN193 4.3 20.5 1.0 N A:GLY194 4.5 18.9 1.0 CA A:GLY194 4.7 16.5 1.0 CB A:ASN193 4.7 24.8 1.0

Magnesium binding site 3 out of 4 in the Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:38.5 occ:1.00 O A:HOH460 2.0 34.4 1.0 O A:HOH483 2.4 28.5 1.0 O A:HOH446 2.5 22.9 1.0 O A:LEU210 2.9 27.1 1.0 O A:HOH417 3.0 26.0 1.0 O A:HOH544 3.9 44.9 1.0 C A:LEU210 4.0 26.9 1.0 O A:HOH491 4.5 41.9 1.0 OE2 A:GLU242 4.6 23.5 1.0 NZ A:LYS292 4.6 23.5 1.0 CA A:LEU210 4.6 26.6 1.0 OE1 A:GLU242 4.6 24.9 1.0 O A:ILE212 4.8 23.1 1.0 CD1 A:LEU210 4.8 21.0 1.0 O A:LEU209 4.9 26.3 1.0 N A:ASN211 5.0 27.4 1.0 CD A:GLU242 5.0 23.6 1.0

Magnesium binding site 4 out of 4 in the Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Bacterial Effector NLEH1 Kinase Domain with Amppnp and MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:38.0 occ:1.00 O B:HOH514 1.9 34.2 1.0 O1B B:ANP301 2.0 52.6 1.0 OD2 B:ASP258 2.3 41.4 1.0 O B:HOH515 2.4 40.5 1.0 O1A B:ANP301 2.4 37.8 1.0 O B:HOH516 2.7 36.3 1.0 CG B:ASP258 3.2 38.5 1.0 PB B:ANP301 3.4 53.4 1.0 PA B:ANP301 3.5 39.3 1.0 O3A B:ANP301 3.7 68.3 1.0 CB B:ASP258 3.7 32.6 1.0 OD1 B:ASN244 3.8 25.8 1.0 O1G B:ANP301 3.8 57.7 1.0 O B:HOH522 4.0 38.2 1.0 NZ B:LYS159 4.1 22.3 0.5 OD1 B:ASP258 4.2 40.6 1.0 N3B B:ANP301 4.3 47.8 1.0 O2B B:ANP301 4.4 54.2 1.0 NZ B:LYS159 4.4 20.6 0.5 O5' B:ANP301 4.4 31.8 1.0 O B:HOH519 4.4 43.0 1.0 OD2 B:ASP239 4.5 37.9 1.0 PG B:ANP301 4.5 82.3 1.0 CG B:ASN244 4.6 23.6 1.0 O2G B:ANP301 4.6 70.7 1.0 O2A B:ANP301 4.7 39.4 1.0 CA B:ASP258 5.0 28.1 1.0 N B:ASP258 5.0 25.4 1.0

A.M.Grishin, M.Cherney, D.H.Anderson, S.Phanse, M.Babu, M.Cygler. Nleh Defines A New Family of Bacterial Effector Kinases. Structure V. 22 250 2014.
ISSN: ISSN 0969-2126
PubMed: 24373767
DOI: 10.1016/J.STR.2013.11.006