Magnesium in PDB 3keo: Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+

The structure of Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+, PDB code: 3keo was solved by S.Thiyagarajan, D.Logan, C.Von Wachenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.07 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.270, 92.410, 47.190, 90.00, 91.26, 90.00
R / Rfree (%)	17.5 / 23.4

The structure of Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+ also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+ (pdb code 3keo). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 7 binding sites of Magnesium where determined in the Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+, PDB code: 3keo:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7;

Magnesium binding site 1 out of 7 in the Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+


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 A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg214 b:37.1 occ:1.00 O B:HOH414 2.9 21.6 1.0 N A:ARG103 3.3 14.7 1.0 O2D B:NAD213 3.5 19.9 1.0 CD1 A:TYR102 3.7 13.9 1.0 CA A:TYR102 3.9 13.1 1.0 O A:HIS101 4.0 14.8 1.0 CB A:ARG103 4.0 15.1 1.0 O A:HOH380 4.1 24.7 1.0 C2D B:NAD213 4.1 19.8 1.0 CE1 A:TYR102 4.1 17.6 1.0 C A:TYR102 4.1 12.8 1.0 CA A:ARG103 4.2 14.4 1.0 O B:HOH299 4.6 17.8 1.0 CG A:TYR102 4.6 14.0 1.0 NE A:ARG103 4.6 30.1 0.0 O A:HOH394 4.7 27.5 1.0 O A:ARG103 4.7 15.7 1.0 C A:HIS101 4.8 12.8 1.0 CB A:TYR102 4.8 13.4 1.0 O A:HOH238 4.8 35.6 1.0 N A:TYR102 4.8 12.5 1.0 C A:ARG103 5.0 14.8 1.0

Magnesium binding site 2 out of 7 in the Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+


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 A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg215 b:17.8 occ:1.00 NH2 B:ARG14 2.8 19.9 1.0 O A:HOH336 3.0 28.0 1.0 NH1 A:ARG14 3.2 13.3 1.0 NH2 A:ARG14 3.3 9.5 1.0 O B:HOH310 3.3 24.6 1.0 NH1 B:ARG14 3.3 10.7 1.0 CZ B:ARG14 3.5 16.1 1.0 CZ A:ARG14 3.7 11.1 1.0 CB B:ALA10 4.0 9.6 1.0 O A:HOH228 4.1 24.3 1.0 CB A:ALA10 4.1 10.7 1.0 NH2 A:ARG51 4.2 35.7 1.0 CG2 A:THR48 4.4 9.7 1.0 O B:HOH405 4.4 20.4 1.0 CG2 B:THR48 4.5 9.8 1.0 O B:HOH296 4.5 16.3 1.0 O A:HOH266 4.5 16.3 1.0 NH2 B:ARG51 4.6 37.6 1.0 NE B:ARG14 4.8 22.4 1.0

Magnesium binding site 3 out of 7 in the Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+


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 A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg216 b:56.7 occ:1.00 C A:ARG212 3.1 30.1 1.0 O A:HOH512 3.1 40.8 1.0 O A:ARG212 3.1 31.1 1.0 O A:ASN209 4.0 12.9 1.0 O A:HOH457 4.0 38.1 1.0 CA A:ARG212 4.1 28.8 1.0 CB A:ARG212 4.3 29.0 1.0 N A:ARG212 4.5 27.1 1.0 O A:HOH468 4.6 38.0 1.0

Magnesium binding site 4 out of 7 in the Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+


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 A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg217 b:39.3 occ:1.00 O A:HOH331 3.1 23.9 1.0 N A:ASP106 3.4 20.7 1.0 O B:HOH424 3.7 31.2 1.0 CG A:HIS105 3.7 10.2 1.0 CA A:HIS105 3.7 14.0 1.0 CD2 A:HIS105 3.8 11.5 1.0 NZ A:LYS23 3.8 21.4 1.0 O A:HOH262 3.8 20.2 1.0 NE2 A:HIS105 3.9 12.8 1.0 ND1 A:HIS105 4.0 10.3 1.0 CB A:ASP106 4.0 26.8 1.0 CE1 A:HIS105 4.0 13.0 1.0 O A:HOH534 4.1 37.5 1.0 C A:HIS105 4.1 15.8 1.0 CG A:ASP106 4.2 32.6 1.0 CB A:HIS105 4.2 12.0 1.0 O A:PHE104 4.3 20.2 1.0 OD1 A:ASP106 4.3 38.8 1.0 CA A:ASP106 4.3 24.8 1.0 CG2 B:THR198 4.4 14.6 1.0 O A:HOH484 4.5 36.6 1.0 O A:HOH278 4.5 23.4 1.0 O A:HOH354 4.6 32.7 1.0 OD2 A:ASP106 4.7 39.8 1.0 N A:HIS105 4.8 14.6 1.0 O B:HOH407 4.9 23.9 1.0 C A:PHE104 5.0 16.5 1.0

Magnesium binding site 5 out of 7 in the Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+


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 A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg214 b:33.9 occ:1.00 OD1 B:ASP81 2.9 20.1 1.0 NE2 A:GLN202 3.2 8.7 1.0 CG B:MET110 3.3 9.2 0.5 SD B:MET110 3.3 10.5 0.5 CD2 B:HIS105 3.5 12.3 1.0 O B:HOH282 3.6 14.9 1.0 CG A:GLN202 3.7 5.1 1.0 NE2 B:HIS105 3.8 13.4 1.0 CE B:MET110 3.9 10.4 0.6 CE B:MET110 3.9 13.1 0.5 CD A:GLN202 4.0 7.0 1.0 CG B:ASP81 4.0 15.6 1.0 CA B:ASP81 4.2 11.9 1.0 CB B:LYS109 4.5 8.4 1.0 CB B:MET110 4.5 10.1 0.6 CB B:ASP81 4.5 12.0 1.0 O B:LYS109 4.5 9.8 1.0 CB B:MET110 4.6 9.6 0.5 O B:LEU79 4.6 11.8 1.0 CG B:HIS105 4.7 10.8 1.0 C B:LYS109 4.7 8.4 1.0 O B:ASN80 4.8 13.7 1.0 CE1 B:HIS105 5.0 13.0 1.0 N B:ASP81 5.0 13.0 1.0 O B:ASP81 5.0 14.0 1.0

Magnesium binding site 6 out of 7 in the Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+


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 A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg215 b:34.5 occ:1.00 O B:HOH288 2.6 25.9 1.0 O B:HOH411 2.7 25.7 1.0 O A:HOH355 2.7 22.1 1.0 NZ B:LYS13 3.2 20.0 1.0 CE B:LYS13 3.5 13.0 1.0 CA A:GLY43 3.5 13.4 1.0 O A:LEU42 3.5 14.9 1.0 O B:HOH443 3.6 27.4 1.0 O B:HOH234 3.6 28.6 1.0 O A:GLY43 3.8 12.3 1.0 C A:GLY43 4.1 12.1 1.0 O B:VAL192 4.2 17.4 1.0 N A:GLY43 4.3 12.4 1.0 C A:LEU42 4.3 13.1 1.0 O B:HOH359 4.5 21.9 1.0 O B:HOH350 4.6 33.0 1.0 O B:HOH336 4.7 20.0 1.0 OE1 B:GLN193 4.7 29.7 1.0 CD B:LYS13 4.8 12.3 1.0

Magnesium binding site 7 out of 7 in the Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Crystal Structure of A Rex-Family Transcriptional Regulatory Protein From Streptococcus Agalactiae Complexed with Nad+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg216 b:30.4 occ:1.00 O B:HOH344 2.7 28.7 1.0 OG B:SER120 3.1 22.1 1.0 O B:HOH320 3.3 16.1 1.0 N B:SER120 3.3 14.5 1.0 CB B:SER120 3.4 18.6 1.0 N B:ASP119 3.6 12.2 1.0 CB B:LEU118 3.9 12.7 1.0 CA B:SER120 4.0 16.8 1.0 CB B:ASP119 4.1 12.8 1.0 C B:LEU118 4.2 13.0 1.0 CA B:ASP119 4.2 12.7 1.0 C B:ASP119 4.2 13.4 1.0 CA B:LEU118 4.4 11.8 1.0 CD2 B:LEU118 4.6 13.5 1.0 CG B:LEU118 4.6 12.3 1.0 CD1 B:LEU118 4.8 14.1 1.0 CG B:ASP119 4.9 14.5 1.0 O B:LEU118 4.9 12.9 1.0 O B:HOH372 5.0 23.1 1.0

S.Thiyagarajan, D.Logan, C.Von Wachenfeldt. Structure and Functional Properties of the Streptococcus Agalactiae Transcriptional Repressor Rex To Be Published.