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Potassium in PDB 3mmx: Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3

Enzymatic activity of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3

All present enzymatic activity of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3:
2.7.7.18;

Protein crystallography data

The structure of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3, PDB code: 3mmx was solved by N.Huang, H.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 18.93 / 2.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 295.151, 46.446, 114.952, 90.00, 91.42, 90.00
R / Rfree (%) 22.1 / 26.3

Other elements in 3mmx:

The structure of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 (pdb code 3mmx). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 9 binding sites of Potassium where determined in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3, PDB code: 3mmx:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Potassium binding site 1 out of 9 in 3mmx

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Potassium binding site 1 out of 9 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K190

b:36.2
occ:1.00
 O A:PHE70 2.9 41.1 1.0
O A:THR64 3.0 39.0 1.0
O A:GLU67 3.1 47.4 1.0
O A:HOH195 3.8 33.8 1.0
C A:THR64 3.9 37.9 1.0
C A:GLU67 3.9 52.8 1.0
C A:PHE70 4.0 37.9 1.0
CA A:GLU65 4.2 42.4 1.0
O A:GLU65 4.3 50.5 1.0
C A:GLU65 4.3 47.5 1.0
OG1 A:THR64 4.3 26.8 1.0
CB A:THR64 4.4 28.1 1.0
N A:GLU65 4.5 37.1 1.0
CA A:GLU68 4.5 56.1 1.0
N A:GLU67 4.5 54.3 1.0
N A:GLU68 4.6 57.5 1.0
CB A:PHE70 4.6 38.7 1.0
C A:GLU68 4.7 50.8 1.0
O A:GLU68 4.7 48.4 1.0
N A:PHE70 4.7 43.9 1.0
CA A:PHE70 4.7 39.1 1.0
CA A:THR64 4.8 32.7 1.0
CA A:GLU67 4.8 55.4 1.0
N A:SER71 5.0 38.7 1.0
CA A:SER71 5.0 38.0 1.0

Potassium binding site 2 out of 9 in 3mmx

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Potassium binding site 2 out of 9 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K190

b:59.7
occ:1.00
 O B:PHE70 2.9 67.7 1.0
O B:THR64 3.1 56.2 1.0
O B:GLU67 3.5 0.1 1.0
O B:HOH204 3.8 53.5 1.0
C B:THR64 3.8 53.1 1.0
O B:HOH211 4.1 51.1 1.0
C B:PHE70 4.1 63.3 1.0
CA B:GLU65 4.2 89.1 1.0
OG1 B:THR64 4.2 45.2 1.0
CB B:THR64 4.3 44.0 1.0
C B:GLU67 4.3 1.0 1.0
N B:GLU65 4.4 79.0 1.0
C B:GLU65 4.4 92.3 1.0
O B:GLU65 4.4 0.2 1.0
CA B:THR64 4.8 44.8 1.0
CB B:PHE70 4.8 54.7 1.0
CA B:GLU68 4.8 95.6 1.0
N B:GLU67 4.8 0.2 1.0
OE1 B:GLU61 4.9 91.9 1.0
CA B:PHE70 4.9 60.6 1.0
CA B:SER71 4.9 49.4 1.0
N B:GLU68 4.9 89.9 1.0
O B:GLU68 4.9 93.8 1.0
N B:SER71 4.9 45.9 1.0
N B:PHE70 5.0 69.4 1.0
C B:GLU68 5.0 90.7 1.0

Potassium binding site 3 out of 9 in 3mmx

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Potassium binding site 3 out of 9 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K190

b:39.5
occ:1.00
 O C:THR64 3.0 49.5 1.0
O C:GLU67 3.0 87.9 1.0
O C:PHE70 3.0 49.9 1.0
O C:HOH203 3.1 54.2 1.0
C C:GLU67 3.7 92.2 1.0
C C:THR64 3.8 47.1 1.0
O C:GLU65 4.0 78.7 1.0
C C:GLU65 4.1 72.2 1.0
CA C:GLU65 4.1 68.6 1.0
C C:PHE70 4.2 46.3 1.0
N C:GLU67 4.2 87.2 1.0
CA C:GLU68 4.2 95.5 1.0
N C:GLU68 4.3 92.0 1.0
N C:GLU65 4.4 60.5 1.0
CA C:GLU67 4.5 90.1 1.0
C C:GLU68 4.5 89.9 1.0
CB C:THR64 4.5 39.3 1.0
OG1 C:THR64 4.6 39.5 1.0
O C:GLU68 4.6 90.6 1.0
N C:PHE70 4.6 53.1 1.0
CB C:PHE70 4.7 42.5 1.0
N C:ALA66 4.7 55.4 1.0
CA C:PHE70 4.8 45.7 1.0
CA C:THR64 4.9 40.3 1.0

Potassium binding site 4 out of 9 in 3mmx

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Potassium binding site 4 out of 9 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K191

b:74.8
occ:1.00
 O C:GLU76 3.2 78.4 1.0
NE2 C:GLN40 3.4 95.9 1.0
O C:ARG79 3.6 69.2 1.0
OG C:SER83 3.6 84.8 1.0
O C:GLY81 3.8 0.2 1.0
CB C:SER83 3.9 80.8 1.0
C C:ARG79 3.9 73.2 1.0
O C:PRO82 3.9 72.7 1.0
CB C:ARG79 4.0 74.4 1.0
C C:GLY81 4.0 0.6 1.0
O C:LYS80 4.0 80.0 1.0
C C:LYS80 4.1 77.3 1.0
C C:PRO82 4.1 68.1 1.0
C C:GLU76 4.2 73.5 1.0
N C:GLY81 4.3 0.1 1.0
N C:SER83 4.3 86.6 1.0
N C:PRO82 4.4 77.3 1.0
CA C:SER83 4.4 83.3 1.0
N C:LYS80 4.4 69.0 1.0
CA C:ARG79 4.5 70.4 1.0
CD C:GLN40 4.6 94.3 1.0
CA C:GLY81 4.7 0.7 1.0
CA C:LYS80 4.7 72.7 1.0
CA C:GLU76 4.7 71.3 1.0
CA C:PRO82 4.8 70.7 1.0
N C:ARG79 4.8 61.9 1.0
CG C:ARG79 4.9 71.5 1.0
CG C:GLN40 5.0 91.8 1.0
CD C:PRO82 5.0 84.4 1.0

Potassium binding site 5 out of 9 in 3mmx

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Potassium binding site 5 out of 9 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 5 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K190

b:50.2
occ:1.00
 O D:PHE70 2.9 43.8 1.0
O D:THR64 2.9 64.6 1.0
O D:GLU67 3.1 86.9 1.0
C D:THR64 3.8 62.5 1.0
C D:GLU67 3.8 93.8 1.0
C D:PHE70 4.0 41.1 1.0
CA D:GLU65 4.2 71.5 1.0
O D:GLU65 4.2 83.7 1.0
C D:GLU65 4.2 79.1 1.0
N D:GLU67 4.3 95.5 1.0
OG1 D:THR64 4.3 47.6 1.0
CB D:THR64 4.3 48.6 1.0
CA D:GLU68 4.4 0.0 1.0
N D:GLU65 4.4 63.5 1.0
N D:GLU68 4.4 0.9 1.0
CB D:PHE70 4.5 43.2 1.0
C D:GLU68 4.6 97.8 1.0
N D:PHE70 4.6 54.5 1.0
CA D:GLU67 4.6 97.4 1.0
CA D:PHE70 4.6 44.5 1.0
O D:GLU68 4.7 93.8 1.0
CA D:THR64 4.7 54.6 1.0
N D:ALA66 4.8 83.8 1.0
N D:SER71 5.0 57.3 1.0

Potassium binding site 6 out of 9 in 3mmx

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Potassium binding site 6 out of 9 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 6 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:K190

b:39.4
occ:1.00
 O E:PHE70 2.9 38.2 1.0
O E:THR64 3.1 35.2 1.0
O E:GLU67 3.1 68.6 1.0
C E:GLU67 3.8 71.3 1.0
C E:THR64 4.0 35.5 1.0
C E:PHE70 4.1 35.9 1.0
CA E:GLU68 4.2 74.2 1.0
O E:GLU65 4.3 69.1 1.0
CA E:GLU65 4.3 61.0 1.0
C E:GLU65 4.3 63.7 1.0
N E:GLU68 4.4 72.9 1.0
N E:GLU67 4.4 73.5 1.0
C E:GLU68 4.5 68.3 1.0
O E:GLU68 4.6 69.7 1.0
CB E:THR64 4.6 26.1 1.0
N E:GLU65 4.6 51.0 1.0
OG1 E:THR64 4.6 27.3 1.0
N E:PHE70 4.7 35.6 1.0
CB E:PHE70 4.7 29.9 1.0
CA E:PHE70 4.7 32.8 1.0
CA E:GLU67 4.7 71.7 1.0
CA E:THR64 5.0 28.2 1.0

Potassium binding site 7 out of 9 in 3mmx

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Potassium binding site 7 out of 9 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 7 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:K190

b:47.6
occ:1.00
 O F:PHE70 3.0 39.4 1.0
O F:THR64 3.1 54.8 1.0
O F:GLU67 3.1 66.8 1.0
C F:GLU67 3.8 69.2 1.0
C F:THR64 3.9 56.1 1.0
C F:PHE70 4.1 33.7 1.0
O F:GLU65 4.2 82.0 1.0
CA F:GLU65 4.2 79.2 1.0
CA F:GLU68 4.3 92.7 1.0
C F:GLU65 4.3 81.2 1.0
N F:GLU67 4.3 73.8 1.0
N F:GLU68 4.4 94.6 1.0
N F:GLU65 4.5 75.0 1.0
C F:GLU68 4.5 88.9 1.0
CB F:THR64 4.5 40.3 1.0
OG1 F:THR64 4.6 38.9 1.0
O F:GLU68 4.6 88.4 1.0
N F:PHE70 4.7 40.5 1.0
CA F:GLU67 4.7 72.0 1.0
CB F:PHE70 4.7 31.4 1.0
CA F:PHE70 4.7 33.0 1.0
CA F:THR64 4.9 46.6 1.0
N F:ALA66 4.9 65.4 1.0

Potassium binding site 8 out of 9 in 3mmx

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Potassium binding site 8 out of 9 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 8 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:K190

b:65.9
occ:1.00
 O G:PHE70 3.0 59.0 1.0
O G:THR64 3.1 54.8 1.0
O G:HOH198 3.2 51.2 1.0
O G:GLU67 3.3 80.7 1.0
C G:THR64 3.9 53.6 1.0
C G:GLU67 4.0 85.2 1.0
C G:PHE70 4.1 57.2 1.0
O G:GLU65 4.2 73.2 1.0
CA G:GLU65 4.2 64.7 1.0
C G:GLU65 4.3 69.6 1.0
N G:GLU65 4.4 59.5 1.0
OG1 G:THR64 4.4 46.1 1.0
CA G:GLU68 4.4 83.7 1.0
CB G:THR64 4.5 46.0 1.0
N G:GLU67 4.5 83.9 1.0
N G:GLU68 4.6 83.2 1.0
C G:GLU68 4.7 79.8 1.0
O G:GLU68 4.7 78.1 1.0
CB G:PHE70 4.8 55.5 1.0
N G:PHE70 4.8 63.2 1.0
CA G:PHE70 4.8 57.8 1.0
CA G:THR64 4.9 49.1 1.0
CA G:GLU67 4.9 86.0 1.0
N G:ALA66 5.0 59.8 1.0

Potassium binding site 9 out of 9 in 3mmx

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Potassium binding site 9 out of 9 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 9 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:K190

b:65.5
occ:1.00
 O H:PHE70 3.2 69.6 1.0
O H:THR64 3.2 86.0 1.0
O H:GLU67 3.5 98.3 1.0
C H:THR64 4.0 87.9 1.0
CA H:GLU65 4.1 0.9 1.0
C H:GLU67 4.1 0.3 1.0
O H:GLU65 4.1 0.8 1.0
C H:GLU65 4.2 0.8 1.0
C H:PHE70 4.3 66.7 1.0
OG1 H:THR64 4.4 80.0 1.0
N H:GLU65 4.4 98.6 1.0
CA H:GLU68 4.5 0.2 1.0
CB H:THR64 4.6 77.2 1.0
N H:GLU67 4.6 0.9 1.0
N H:GLU68 4.7 0.6 1.0
C H:GLU68 4.8 0.0 1.0
O H:GLU68 4.8 0.4 1.0
OE1 H:GLU61 4.9 0.4 1.0
CA H:THR64 5.0 81.9 1.0
N H:ALA66 5.0 83.8 1.0
CA H:GLU67 5.0 0.2 1.0

Reference:

N.Huang, R.Kolhatkar, Y.Eyobo, L.Sorci, I.Rodionova, A.L.Osterman, A.D.Mackerell, H.Zhang. Complexes of Bacterial Nicotinate Mononucleotide Adenylyltransferase with Inhibitors: Implication For Structure-Based Drug Design and Improvement. J.Med.Chem. V. 53 5229 2010.
ISSN: ISSN 0022-2623
PubMed: 20578699
DOI: 10.1021/JM100377F
Page generated: Mon Aug 12 08:47:19 2024

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