Calcium in PDB 5lji: Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target

The structure of Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target, PDB code: 5lji was solved by A.Rodriguez-Cardenas, A.L.Rojas, A.Velazquez-Campoy, R.Hurtado-Guerrero, J.Sancho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.00 / 2.07
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	101.676, 101.676, 68.285, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 22.9

The binding sites of Calcium atom in the Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target (pdb code 5lji). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 7 binding sites of Calcium where determined in the Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target, PDB code: 5lji:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7;

Calcium binding site 1 out of 7 in the Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:34.3 occ:1.00 OD2 A:ASP34 2.3 32.7 1.0 OD1 C:ASP36 2.3 28.3 1.0 OD2 A:ASP36 2.5 33.2 1.0 OD1 A:ASP34 2.5 32.5 1.0 OD1 A:ASP36 2.6 30.7 1.0 O C:HOH309 2.6 27.6 1.0 CG A:ASP34 2.7 36.8 1.0 CG A:ASP36 2.9 31.5 1.0 CG C:ASP36 3.4 30.0 1.0 CA C:CA202 3.7 34.1 1.0 O C:VAL35 4.1 30.1 1.0 CB C:ASP36 4.2 30.1 1.0 CB A:ASP34 4.3 33.7 1.0 OD2 C:ASP36 4.3 31.9 1.0 OG1 C:THR40 4.3 37.1 1.0 CB A:ASP36 4.4 30.9 1.0 CA C:ASP36 4.4 31.9 1.0 O A:VAL35 4.4 30.8 1.0 O C:HOH324 4.4 31.1 1.0 O A:HOH324 4.5 29.4 1.0 C A:VAL35 4.8 29.4 1.0 CG2 A:VAL41 4.9 41.0 1.0 O A:HOH312 4.9 21.9 1.0 C C:VAL35 5.0 30.0 1.0

Calcium binding site 2 out of 7 in the Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:48.3 occ:1.00 OD1 A:ASP77 2.3 37.8 1.0 OD2 A:ASP77 2.4 31.1 1.0 CG A:ASP77 2.7 34.5 1.0 CB A:ASP77 4.1 35.1 1.0 O A:HOH308 4.5 31.6 1.0 O A:GLU73 4.5 32.9 1.0 CA A:ASP77 4.9 35.5 1.0 O A:HOH329 4.9 38.9 1.0

Calcium binding site 3 out of 7 in the Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca202 b:34.1 occ:1.00 OD2 C:ASP34 2.2 35.7 1.0 O A:HOH324 2.3 29.4 1.0 OD1 A:ASP36 2.3 30.7 1.0 OD2 C:ASP36 2.4 31.9 1.0 OD1 C:ASP34 2.5 32.0 1.0 OD1 C:ASP36 2.6 28.3 1.0 O A:HOH310 2.6 28.3 1.0 CG C:ASP34 2.7 38.1 1.0 CG C:ASP36 2.8 30.0 1.0 CG A:ASP36 3.5 31.5 1.0 CA A:CA202 3.7 34.3 1.0 O A:VAL35 4.1 30.8 1.0 CB A:ASP36 4.3 30.9 1.0 CB C:ASP34 4.3 34.2 1.0 CB C:ASP36 4.4 30.1 1.0 OD2 A:ASP36 4.4 33.2 1.0 OG1 A:THR40 4.4 36.2 1.0 CA A:ASP36 4.4 32.3 1.0 O C:HOH324 4.4 31.1 1.0 O C:VAL35 4.5 30.1 1.0 CG2 C:VAL41 4.8 39.5 1.0 O C:HOH315 4.8 23.6 1.0 C C:VAL35 4.9 30.0 1.0 N C:VAL35 5.0 30.7 1.0

Calcium binding site 4 out of 7 in the Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca203 b:41.0 occ:1.00 OD2 C:ASP28 2.4 44.1 1.0 O C:HOH333 2.4 31.8 1.0 OD1 C:ASP28 2.4 44.1 1.0 CG C:ASP28 2.7 43.1 1.0 CB C:ASP28 4.2 39.1 1.0

Calcium binding site 5 out of 7 in the Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca204 b:31.5 occ:1.00 OD2 C:ASP61 2.3 26.8 1.0 O C:HOH320 2.4 30.6 1.0 CG C:ASP61 3.4 28.4 1.0 CA C:CA205 3.9 35.3 1.0 CB C:ASP61 3.9 29.6 1.0 OD1 C:ASP61 4.4 26.7 1.0 O C:HOH305 4.9 35.5 1.0

Calcium binding site 6 out of 7 in the Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca205 b:35.3 occ:1.00 OD2 C:ASP61 2.5 26.8 1.0 OD1 C:ASP61 2.7 26.7 1.0 CG C:ASP61 2.9 28.4 1.0 CA C:CA204 3.9 31.5 1.0 CA C:CA206 4.0 52.5 1.0 CB C:ASP61 4.4 29.6 1.0 O C:HOH322 4.5 36.4 1.0 O C:HOH305 4.9 35.5 1.0

Calcium binding site 7 out of 7 in the Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Streptococcus Pneumonia TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca206 b:52.5 occ:1.00 OD1 C:ASP61 2.1 26.7 1.0 O C:ASP61 2.2 24.8 1.0 OE2 C:GLU63 2.7 27.0 1.0 O C:HOH322 2.7 36.4 1.0 O C:HOH330 2.7 32.3 1.0 C C:ASP61 3.1 27.6 1.0 CG C:ASP61 3.3 28.4 1.0 CA C:ASP61 3.5 28.5 1.0 CD C:GLU63 3.7 29.8 1.0 CB C:ASP61 3.9 29.6 1.0 CA C:CA205 4.0 35.3 1.0 CG C:GLU63 4.1 28.2 1.0 OD2 C:ASP61 4.3 26.8 1.0 N C:GLY62 4.4 28.7 1.0 O C:HOH305 4.5 35.5 1.0 OE1 C:GLU63 4.7 31.6 1.0 O C:HOH308 4.8 31.4 1.0 CA C:GLY62 4.9 27.6 1.0 N C:ASP61 4.9 30.5 1.0 NZ C:LYS100 4.9 37.0 1.0 O C:GLY60 5.0 28.1 1.0

A.Rodriguez-Cardenas, A.L.Rojas, M.Conde-Gimenez, A.Velazquez-Campoy, R.Hurtado-Guerrero, J.Sancho. Streptococcus Pneumoniae TIGR4 Flavodoxin: Structural and Biophysical Characterization of A Novel Drug Target. Plos One V. 11 61020 2016.
ISSN: ESSN 1932-6203
PubMed: 27649488
DOI: 10.1371/JOURNAL.PONE.0161020