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Calcium in PDB 7m66: Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor

Enzymatic activity of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor

All present enzymatic activity of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor:
1.1.1.88;

Protein crystallography data

The structure of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor, PDB code: 7m66 was solved by S.Bose, C.N.Steussy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.13 / 2.25
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 168.661, 168.661, 120.194, 90, 90, 120
R / Rfree (%) 17.5 / 20.9

Calcium Binding Sites:

The binding sites of Calcium atom in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor (pdb code 7m66). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 10 binding sites of Calcium where determined in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor, PDB code: 7m66:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 10 in 7m66

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Calcium binding site 1 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca506

b:34.2
occ:1.00
 O A:HOH685 2.2 38.2 1.0
O A:HOH714 2.3 40.6 1.0
OE1 A:GLU347 2.5 32.9 1.0
OG1 C:THR343 2.5 27.5 1.0
OE1 C:GLU347 2.5 30.0 1.0
OE2 C:GLU347 2.6 31.1 1.0
OE2 A:GLU347 2.6 34.5 1.0
OG1 A:THR343 2.7 31.6 1.0
CD C:GLU347 2.8 31.1 1.0
CD A:GLU347 2.9 34.9 1.0
HG1 A:THR343 3.3 37.9 1.0
HB C:THR343 3.4 41.2 1.0
H C:THR343 3.4 41.9 1.0
HB A:THR343 3.5 43.2 1.0
CB C:THR343 3.5 34.3 1.0
H A:THR343 3.5 41.9 1.0
CB A:THR343 3.6 36.0 1.0
N C:THR343 4.0 34.9 1.0
N A:THR343 4.1 34.9 1.0
HH A:TYR78 4.2 44.0 1.0
HA C:VAL342 4.2 38.0 1.0
HA A:VAL342 4.2 42.4 1.0
CG C:GLU347 4.2 30.8 1.0
HH C:TYR78 4.2 41.4 1.0
CG A:GLU347 4.3 30.6 1.0
CA C:THR343 4.4 31.1 1.0
HG3 C:GLU347 4.4 37.0 1.0
HG21 C:THR343 4.5 40.4 1.0
CA A:THR343 4.5 33.4 1.0
HG3 A:GLU347 4.5 36.7 1.0
CG2 C:THR343 4.6 33.6 1.0
HB2 A:GLU347 4.7 35.5 1.0
HB2 C:GLU347 4.7 34.7 1.0
HG21 A:THR343 4.7 41.5 1.0
O C:ALA341 4.8 32.7 1.0
O A:ALA341 4.8 33.2 1.0
CG2 A:THR343 4.8 34.5 1.0
HG2 C:GLU347 4.8 37.0 1.0
OH A:TYR78 4.8 36.7 1.0
HA C:THR343 4.8 37.4 1.0
C C:VAL342 4.9 33.1 1.0
HG2 A:GLU347 4.9 36.7 1.0
OH C:TYR78 4.9 34.5 1.0
C A:VAL342 4.9 35.5 1.0
HA A:THR343 4.9 40.0 1.0
CB C:GLU347 4.9 28.9 1.0
HG21 A:THR76 4.9 43.3 1.0
CB A:GLU347 5.0 29.5 1.0
CA C:VAL342 5.0 31.6 1.0
O C:HOH625 5.0 36.8 1.0
HB3 C:GLU347 5.0 34.7 1.0
CA A:VAL342 5.0 35.3 1.0

Calcium binding site 2 out of 10 in 7m66

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Calcium binding site 2 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca507

b:42.0
occ:1.00
 O A:ASP338 2.3 35.3 1.0
OD1 A:ASP338 2.4 42.9 1.0
O A:HOH704 2.5 34.3 1.0
O B:HOH751 2.5 49.1 1.0
O B:GLN31 2.5 42.0 1.0
O A:HOH743 2.7 36.3 1.0
HB2 A:ALA341 3.2 40.0 1.0
C A:ASP338 3.4 34.6 1.0
C B:GLN31 3.6 37.0 1.0
CG A:ASP338 3.6 38.8 1.0
HA B:ILE32 3.8 44.4 1.0
HA A:ASP338 3.8 43.6 1.0
HA B:GLN31 3.9 46.1 1.0
HA A:LEU339 3.9 41.6 1.0
CA A:ASP338 4.1 36.3 1.0
CB A:ALA341 4.2 33.3 1.0
CA B:GLN31 4.3 38.4 1.0
N A:LEU339 4.3 36.5 1.0
O B:HOH730 4.4 48.7 1.0
HB1 A:ALA341 4.4 40.0 1.0
HG22 B:ILE32 4.4 46.4 1.0
O C:HOH740 4.4 44.9 1.0
CB A:ASP338 4.5 37.0 1.0
OD2 A:ASP338 4.5 37.0 1.0
N B:ILE32 4.5 36.3 1.0
CA A:LEU339 4.5 34.6 1.0
CA B:ILE32 4.6 37.0 1.0
O A:HOH726 4.6 40.4 1.0
HB3 A:ALA341 4.7 40.0 1.0
O A:LEU339 4.7 30.6 1.0
HB3 B:GLN31 4.7 49.4 1.0
C A:LEU339 4.8 29.0 1.0
HA A:ALA341 4.8 38.9 1.0
O B:GLY30 5.0 43.7 1.0
CA A:ALA341 5.0 32.4 1.0
HB3 A:ASP338 5.0 44.4 1.0

Calcium binding site 3 out of 10 in 7m66

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Calcium binding site 3 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca508

b:68.6
occ:1.00
 O A:LEU159 2.3 60.0 1.0
O A:HOH617 2.3 59.3 1.0
O A:HOH746 2.4 56.9 1.0
O A:HOH695 2.4 58.9 1.0
OD1 A:ASP158 2.8 67.0 1.0
H A:LEU159 3.5 66.3 1.0
C A:LEU159 3.5 60.6 1.0
HG2 A:GLN160 3.8 69.4 1.0
OE2 A:GLU135 3.9 64.9 1.0
CG A:ASP158 3.9 62.3 1.0
HA A:GLN160 4.0 67.9 1.0
N A:LEU159 4.1 55.2 1.0
HB2 A:LEU159 4.2 69.6 1.0
OD2 A:ASP158 4.3 66.2 1.0
CA A:LEU159 4.3 59.0 1.0
N A:GLN160 4.5 55.9 1.0
OE1 A:GLU135 4.5 63.3 1.0
HE1 A:TYR161 4.5 70.0 1.0
CD A:GLU135 4.6 68.3 1.0
CA A:GLN160 4.7 56.6 1.0
CG A:GLN160 4.7 57.8 1.0
HA A:ASP158 4.8 64.2 1.0
CB A:LEU159 4.8 58.0 1.0
O A:HOH721 4.9 52.2 1.0
HG3 A:GLN160 4.9 69.4 1.0

Calcium binding site 4 out of 10 in 7m66

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Calcium binding site 4 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca506

b:52.0
occ:1.00
 OD1 B:ASP338 2.4 48.0 1.0
O B:HOH732 2.4 47.4 1.0
O B:ASP338 2.4 41.1 1.0
O B:HOH685 2.4 36.9 1.0
O A:HOH749 2.5 55.3 1.0
O A:GLN31 2.5 50.4 1.0
O A:HOH725 2.6 47.3 1.0
HB2 B:ALA341 3.1 61.1 1.0
C B:ASP338 3.4 38.8 1.0
C A:GLN31 3.5 46.0 1.0
CG B:ASP338 3.6 47.3 1.0
HA A:ILE32 3.7 55.4 1.0
HA A:GLN31 3.8 61.4 1.0
HA B:ASP338 3.9 48.6 1.0
HA B:LEU339 3.9 49.1 1.0
CB B:ALA341 4.1 50.9 1.0
CA B:ASP338 4.1 40.5 1.0
CA A:GLN31 4.2 51.2 1.0
N B:LEU339 4.3 40.7 1.0
N A:ILE32 4.3 47.4 1.0
HB1 B:ALA341 4.4 61.1 1.0
HB3 B:ALA341 4.4 61.1 1.0
CA A:ILE32 4.5 46.2 1.0
CA B:LEU339 4.5 40.9 1.0
CB B:ASP338 4.5 44.1 1.0
O B:LEU339 4.5 43.6 1.0
HG22 A:ILE32 4.5 56.3 1.0
OD2 B:ASP338 4.5 41.2 1.0
O A:GLY30 4.6 49.5 1.0
C B:LEU339 4.7 40.3 1.0
HB3 A:GLN31 4.7 58.0 1.0
OE1 A:GLN31 4.9 52.2 1.0
HB3 B:ASP338 4.9 53.0 1.0

Calcium binding site 5 out of 10 in 7m66

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Calcium binding site 5 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca507

b:74.5
occ:1.00
 OD1 B:ASP129 2.6 56.1 1.0
O B:HOH609 2.7 54.9 1.0
OE1 B:GLN132 2.7 46.5 1.0
O B:HOH749 2.7 54.3 1.0
O B:HOH746 2.8 54.1 1.0
HE22 B:GLN132 3.3 59.3 1.0
HG22 B:ILE128 3.6 45.0 1.0
CD B:GLN132 3.6 46.5 1.0
CG B:ASP129 3.8 49.5 1.0
NE2 B:GLN132 3.8 49.4 1.0
HA B:ASP129 3.9 51.8 1.0
OD2 B:ASP129 4.5 61.4 1.0
CG2 B:ILE128 4.5 37.5 1.0
CA B:ASP129 4.6 43.2 1.0
HE21 B:GLN132 4.7 59.3 1.0
HG21 B:ILE128 4.7 45.0 1.0
CB B:ASP129 4.8 45.6 1.0
N B:ASP129 4.9 41.5 1.0

Calcium binding site 6 out of 10 in 7m66

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Calcium binding site 6 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca505

b:43.8
occ:1.00
 O C:ASP338 2.3 35.5 1.0
OD1 C:ASP338 2.3 41.4 1.0
O D:HOH756 2.4 42.5 1.0
O D:GLN31 2.5 38.3 1.0
O D:HOH777 2.5 43.3 1.0
O C:HOH707 2.6 37.2 1.0
O C:HOH725 2.6 41.8 1.0
HB2 C:ALA341 3.2 38.0 1.0
C C:ASP338 3.3 33.4 1.0
CG C:ASP338 3.5 35.9 1.0
C D:GLN31 3.5 36.8 1.0
HA D:ILE32 3.8 41.1 1.0
HA C:ASP338 3.9 39.3 1.0
HA D:GLN31 3.9 45.9 1.0
HA C:LEU339 3.9 40.9 1.0
CA C:ASP338 4.1 32.7 1.0
CB C:ALA341 4.1 31.6 1.0
N C:LEU339 4.3 32.2 1.0
CA D:GLN31 4.3 38.2 1.0
HG22 D:ILE32 4.3 43.5 1.0
OD2 C:ASP338 4.3 32.3 1.0
HB1 C:ALA341 4.4 38.0 1.0
N D:ILE32 4.4 34.6 1.0
CB C:ASP338 4.4 34.9 1.0
CA C:LEU339 4.5 34.1 1.0
O A:HOH711 4.5 44.2 1.0
CA D:ILE32 4.5 34.3 1.0
HB3 C:ALA341 4.6 38.0 1.0
O C:LEU339 4.7 28.8 1.0
HA C:ALA341 4.7 35.3 1.0
C C:LEU339 4.7 28.2 1.0
O D:GLY30 4.8 44.7 1.0
HB3 D:GLN31 4.8 47.9 1.0
CA C:ALA341 4.9 29.4 1.0
HB3 C:ASP338 4.9 41.9 1.0

Calcium binding site 7 out of 10 in 7m66

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Calcium binding site 7 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca506

b:64.1
occ:1.00
 O C:HOH747 2.4 63.7 1.0
O C:LEU159 2.4 53.6 1.0
O C:HOH601 2.4 63.0 1.0
O C:HOH703 2.5 60.1 1.0
O C:HOH741 2.5 58.4 1.0
O C:HOH724 2.8 55.2 1.0
OD1 C:ASP158 3.0 75.3 1.0
H C:LEU159 3.4 72.1 1.0
OD2 C:ASP158 3.4 64.1 1.0
CG C:ASP158 3.5 68.0 1.0
HG2 C:GLN160 3.6 62.9 1.0
C C:LEU159 3.6 54.8 1.0
N C:LEU159 4.0 60.1 1.0
HA C:GLN160 4.1 64.7 1.0
CA C:LEU159 4.4 55.5 1.0
HG3 C:GLN160 4.4 62.9 1.0
CG C:GLN160 4.4 52.4 1.0
HB2 C:LEU159 4.5 69.5 1.0
OE2 C:GLU135 4.5 70.5 1.0
N C:GLN160 4.6 53.7 1.0
HA C:ASP158 4.6 66.2 1.0
CA C:GLN160 4.7 53.9 1.0
HE2 C:TYR161 4.8 71.8 1.0
CB C:ASP158 4.8 61.4 1.0
HE21 C:GLN160 4.9 63.3 1.0
C C:ASP158 5.0 57.6 1.0

Calcium binding site 8 out of 10 in 7m66

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Calcium binding site 8 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca504

b:51.2
occ:1.00
 O C:GLN31 2.3 50.1 1.0
O D:HOH762 2.5 53.5 1.0
O D:ASP338 2.5 41.4 1.0
O C:HOH720 2.5 48.2 1.0
O D:HOH691 2.5 40.1 1.0
HB2 D:ALA341 3.3 51.0 1.0
OD2 D:ASP338 3.3 53.6 1.0
C D:ASP338 3.3 41.4 1.0
C C:GLN31 3.4 52.5 1.0
HA C:ILE32 3.6 55.1 1.0
CG D:ASP338 3.7 57.8 1.0
HA C:GLN31 3.8 59.5 1.0
HA D:ASP338 3.8 51.7 1.0
HA D:LEU339 3.9 48.1 1.0
CA D:ASP338 4.0 43.1 1.0
CA C:GLN31 4.2 49.6 1.0
N D:LEU339 4.2 39.1 1.0
CB D:ALA341 4.2 42.5 1.0
N C:ILE32 4.3 50.7 1.0
OD1 D:ASP338 4.3 74.6 1.0
CB D:ASP338 4.3 49.3 1.0
HG22 C:ILE32 4.4 58.8 1.0
HA D:ALA341 4.4 55.3 1.0
CA C:ILE32 4.4 45.9 1.0
HB3 D:ASP338 4.4 59.2 1.0
CA D:LEU339 4.4 40.1 1.0
HB1 D:ALA341 4.5 51.0 1.0
O C:GLY30 4.5 48.6 1.0
O D:LEU339 4.6 42.0 1.0
C D:LEU339 4.6 43.2 1.0
H D:ALA341 4.7 49.5 1.0
HB3 C:GLN31 4.7 57.9 1.0
CA D:ALA341 4.7 46.1 1.0
HB3 D:ALA341 4.8 51.0 1.0
N D:ALA341 4.9 41.2 1.0
H D:LEU339 4.9 46.9 1.0
OE1 C:GLN31 5.0 55.2 1.0

Calcium binding site 9 out of 10 in 7m66

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Calcium binding site 9 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca505

b:35.6
occ:1.00
 O D:LEU159 2.3 34.1 1.0
OD1 D:ASP158 2.4 32.7 1.0
O D:HOH606 2.4 36.6 1.0
O D:HOH771 2.6 45.9 1.0
O D:HOH608 2.6 31.0 1.0
O D:HOH643 2.6 32.9 1.0
H D:LEU159 3.2 39.2 1.0
CG D:ASP158 3.4 35.2 1.0
C D:LEU159 3.4 35.8 1.0
OD2 D:ASP158 3.8 38.8 1.0
N D:LEU159 3.8 32.7 1.0
HG2 D:GLN160 4.0 39.8 1.0
HA D:GLN160 4.1 39.8 1.0
HB2 D:LEU159 4.1 36.6 1.0
CA D:LEU159 4.2 29.3 1.0
HG3 D:GLN160 4.2 39.8 1.0
OE2 D:GLU135 4.4 31.8 1.0
O D:HOH680 4.4 48.2 1.0
HA D:ASP158 4.5 39.1 1.0
N D:GLN160 4.5 33.7 1.0
OE1 D:GLU135 4.5 35.4 1.0
HE1 D:TYR161 4.5 39.6 1.0
CG D:GLN160 4.5 33.2 1.0
CB D:LEU159 4.7 30.5 1.0
CA D:GLN160 4.7 33.2 1.0
CB D:ASP158 4.7 32.5 1.0
O D:HOH776 4.8 45.9 1.0
C D:ASP158 4.8 33.5 1.0
CA D:ASP158 4.9 32.6 1.0
CD D:GLU135 4.9 30.8 1.0

Calcium binding site 10 out of 10 in 7m66

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Calcium binding site 10 out of 10 in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 10 of Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca506

b:71.4
occ:1.00
 O D:HOH778 2.5 55.4 1.0
O D:HOH668 2.5 37.9 1.0
O D:HOH650 2.8 47.5 1.0
HD2 D:HIS52 3.6 43.1 1.0
HA D:HIS52 3.9 44.5 1.0
O D:HOH613 4.2 43.4 1.0
HG3 D:GLU55 4.4 42.8 1.0
CD2 D:HIS52 4.4 35.9 1.0
O D:ASN51 4.4 31.5 1.0
O D:HOH723 4.7 39.6 1.0
CA D:HIS52 4.9 37.1 1.0
HA D:GLU55 4.9 39.2 1.0
O D:ILE54 4.9 32.1 1.0

Reference:

S.Bose, C.N.Steussy. Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non-Statin Inhibitor To Be Published.
Page generated: Fri Jul 19 01:55:58 2024

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