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Calcium in PDB 7m1z: 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: 7m1z was solved by S.Bose, C.N.Steussy, C.V.Stauffacher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.54 / 2.27
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 241.289, 62.557, 171.925, 90, 133.49, 90
R / Rfree (%) 19.6 / 23.9

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 7m1z). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 7 binding sites of Calcium where determined in the Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non- Statin Inhibitor, PDB code: 7m1z:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7;

Calcium binding site 1 out of 7 in 7m1z

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Calcium binding site 1 out of 7 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:Ca505

b:58.7
occ:1.00
 O A:HOH707 2.4 59.9 1.0
OD1 A:ASP158 2.4 54.3 1.0
O A:HOH614 2.4 52.4 1.0
O A:LEU159 2.4 57.6 1.0
O A:HOH627 2.4 51.0 1.0
H A:LEU159 3.2 55.9 1.0
CG A:ASP158 3.3 56.5 1.0
OD2 A:ASP158 3.5 58.6 1.0
C A:LEU159 3.6 54.0 1.0
N A:LEU159 3.9 46.3 1.0
O A:HOH664 4.0 56.8 1.0
HG2 A:GLN160 4.0 64.0 1.0
HB2 A:LEU159 4.2 69.0 1.0
HA A:GLN160 4.2 65.1 1.0
CA A:LEU159 4.3 55.9 1.0
OE2 A:GLU135 4.5 56.4 1.0
HA A:ASP158 4.6 58.2 1.0
N A:GLN160 4.6 54.9 1.0
CB A:ASP158 4.7 54.7 1.0
HE1 A:TYR161 4.7 69.9 1.0
CB A:LEU159 4.8 57.1 1.0
OE1 A:GLU135 4.8 53.8 1.0
C A:ASP158 4.9 44.2 1.0
CA A:GLN160 4.9 54.0 1.0
CA A:ASP158 5.0 48.2 1.0
CG A:GLN160 5.0 53.0 1.0

Calcium binding site 2 out of 7 in 7m1z

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Calcium binding site 2 out of 7 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:Ca506

b:54.6
occ:1.00
 O A:ASP338 2.3 33.6 1.0
O A:HOH696 2.4 44.4 1.0
O A:HOH610 2.6 39.7 1.0
O B:GLN31 2.6 36.3 1.0
OD1 A:ASP338 2.6 44.2 1.0
O A:HOH624 2.8 40.9 1.0
HB2 A:ALA341 2.8 45.4 1.0
C A:ASP338 3.4 32.9 1.0
C B:GLN31 3.5 34.8 1.0
O B:HOH696 3.7 55.7 1.0
HA B:GLN31 3.7 43.5 1.0
HA B:ILE32 3.7 42.4 1.0
CB A:ALA341 3.8 37.5 1.0
CG A:ASP338 3.9 36.4 1.0
HA A:LEU339 3.9 38.2 1.0
HB1 A:ALA341 3.9 45.4 1.0
HA A:ASP338 4.1 33.1 1.0
CA B:GLN31 4.2 35.9 1.0
HB3 A:ALA341 4.2 45.4 1.0
CA A:ASP338 4.3 27.3 1.0
N B:ILE32 4.3 34.4 1.0
N A:LEU339 4.4 26.9 1.0
O A:LEU339 4.4 30.3 1.0
CA A:LEU339 4.4 31.6 1.0
O B:GLY30 4.5 38.3 1.0
CA B:ILE32 4.5 35.0 1.0
HG22 B:ILE32 4.6 37.4 1.0
C A:LEU339 4.6 31.3 1.0
HA A:ALA341 4.7 38.3 1.0
CB A:ASP338 4.7 31.9 1.0
OD2 A:ASP338 4.7 35.8 1.0
CA A:ALA341 4.8 31.6 1.0
HB3 B:GLN31 4.9 50.0 1.0

Calcium binding site 3 out of 7 in 7m1z

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Calcium binding site 3 out of 7 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
B:Ca505

b:76.5
occ:1.00
 O B:HOH636 2.4 75.9 1.0
O B:HOH622 2.4 67.1 1.0
O B:HOH692 2.5 66.0 1.0
O B:LEU159 2.6 68.3 1.0
OD1 B:ASP158 2.9 63.0 1.0
O B:HOH699 3.1 77.0 1.0
H B:LEU159 3.6 76.4 1.0
HG2 B:GLN160 3.7 70.5 1.0
C B:LEU159 3.7 65.8 1.0
CG B:ASP158 3.8 62.1 1.0
OD2 B:ASP158 3.8 58.7 1.0
HA B:GLN160 4.0 73.2 1.0
HG3 B:GLN160 4.0 70.5 1.0
CG B:GLN160 4.3 58.4 1.0
N B:LEU159 4.3 63.4 1.0
N B:GLN160 4.6 62.3 1.0
HE1 B:TYR161 4.6 97.5 1.0
CA B:LEU159 4.6 67.0 1.0
CA B:GLN160 4.6 60.7 1.0
HB2 B:LEU159 4.7 87.2 1.0
OE2 B:GLU135 4.7 81.4 1.0

Calcium binding site 4 out of 7 in 7m1z

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Calcium binding site 4 out of 7 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
C:Ca505

b:103.3
occ:1.00
 HB3 C:PRO87 2.0 52.4 1.0
HB3 C:LEU379 2.2 59.6 1.0
NH2 C:ARG382 2.3 54.2 1.0
OE2 D:GLU55 2.5 47.6 1.0
HH22 C:ARG382 2.6 65.4 1.0
CB C:PRO87 2.8 43.3 1.0
O D:MET53 2.9 46.9 0.5
HB2 C:PRO87 3.0 52.4 1.0
O C:HOH622 3.0 49.4 1.0
HA C:PRO87 3.1 55.2 1.0
CB C:LEU379 3.2 49.4 1.0
HE C:ARG382 3.2 62.3 1.0
O D:MET53 3.2 47.5 0.5
O C:LEU379 3.2 48.7 1.0
CZ C:ARG382 3.4 52.6 1.0
CA C:PRO87 3.4 45.7 1.0
HA D:ILE54 3.4 57.1 1.0
H C:SER88 3.5 48.4 1.0
HB2 C:LEU379 3.5 59.6 1.0
C D:MET53 3.6 45.9 0.5
HD22 C:LEU379 3.6 43.9 1.0
C C:LEU379 3.6 45.3 1.0
C D:MET53 3.7 45.9 0.5
NE C:ARG382 3.7 51.6 1.0
CD D:GLU55 3.7 50.7 1.0
CA C:LEU379 3.9 41.4 1.0
HG3 C:PRO87 4.0 53.5 1.0
N C:SER88 4.0 40.0 1.0
CG C:PRO87 4.0 44.3 1.0
HD13 C:LEU379 4.0 53.3 1.0
HA C:LEU379 4.0 50.0 1.0
N D:ILE54 4.1 49.9 1.0
CA D:ILE54 4.1 47.3 1.0
CG C:LEU379 4.2 41.7 1.0
C C:PRO87 4.2 48.3 1.0
HA D:MET53 4.2 60.2 0.5
O D:HIS52 4.2 48.2 1.0
CD2 C:LEU379 4.2 36.2 1.0
HA D:MET53 4.3 60.2 0.5
HG3 D:GLU55 4.3 56.9 1.0
N C:GLN380 4.4 41.6 1.0
C D:ILE54 4.4 44.0 1.0
HD23 C:LEU379 4.4 43.9 1.0
HA C:GLN380 4.4 52.4 1.0
HG2 C:PRO87 4.4 53.5 1.0
CA D:MET53 4.5 49.9 0.5
CA D:MET53 4.5 49.9 0.5
OE1 D:GLU55 4.5 46.5 1.0
NH1 C:ARG382 4.6 54.6 1.0
CD1 C:LEU379 4.6 44.1 1.0
O D:ILE54 4.6 44.6 1.0
CG D:GLU55 4.6 47.1 1.0
H D:ILE54 4.7 60.3 0.5
N C:PRO87 4.7 42.2 1.0
HB2 C:ARG382 4.7 57.1 1.0
H D:ILE54 4.7 60.3 0.5
HH12 C:ARG382 4.7 65.9 1.0
H C:GLN380 4.8 50.4 1.0
C D:HIS52 4.8 51.0 1.0
HD12 C:LEU379 4.9 53.3 1.0
HA C:SER88 4.9 53.7 1.0
CA C:GLN380 5.0 43.4 1.0
N D:MET53 5.0 48.9 0.5
N D:GLU55 5.0 45.7 1.0

Calcium binding site 5 out of 7 in 7m1z

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Calcium binding site 5 out of 7 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
C:Ca506

b:93.9
occ:1.00
 O C:HOH609 2.1 82.5 1.0
OD1 C:ASP158 2.6 86.1 1.0
O C:LEU159 2.7 81.1 1.0
O C:HOH657 2.8 92.1 1.0
CG C:ASP158 3.6 82.1 1.0
H C:LEU159 3.6 107.5 1.0
OD2 C:ASP158 3.8 84.3 1.0
C C:LEU159 3.9 89.7 1.0
HG3 C:GLN160 4.0 97.5 1.0
N C:LEU159 4.3 89.3 1.0
HG2 C:GLN160 4.3 97.5 1.0
HA C:GLN160 4.3 104.4 1.0
CG C:GLN160 4.6 80.9 1.0
OE2 C:GLU135 4.6 89.7 1.0
CA C:LEU159 4.7 82.5 1.0
HB2 C:LEU159 4.8 96.8 1.0
HE1 C:TYR161 4.8 117.8 1.0
N C:GLN160 4.9 91.1 1.0
HA C:ASP158 4.9 89.8 1.0
CB C:ASP158 4.9 72.1 1.0
CA C:GLN160 5.0 86.7 1.0

Calcium binding site 6 out of 7 in 7m1z

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Calcium binding site 6 out of 7 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
D:Ca502

b:77.7
occ:1.00
 O D:HOH621 2.4 73.7 1.0
O D:LEU159 2.4 67.0 1.0
O D:HOH640 2.5 75.8 1.0
OD1 D:ASP158 2.8 92.7 1.0
H D:LEU159 3.1 89.6 1.0
OD2 D:ASP158 3.2 82.0 1.0
CG D:ASP158 3.3 90.3 1.0
O D:HOH635 3.3 76.9 1.0
C D:LEU159 3.6 69.5 1.0
N D:LEU159 3.8 74.4 1.0
HG2 D:GLN160 3.9 88.6 1.0
HB2 D:LEU159 4.0 88.2 1.0
OE2 D:GLU135 4.0 72.5 1.0
CA D:LEU159 4.2 75.1 1.0
HA D:GLN160 4.3 79.5 1.0
HE1 D:TYR161 4.4 95.7 1.0
N D:GLN160 4.6 72.1 1.0
CB D:LEU159 4.7 73.2 1.0
CB D:ASP158 4.7 74.8 1.0
HA D:ASP158 4.7 91.4 1.0
HE21 D:GLN132 4.7 111.6 1.0
OE1 D:GLU135 4.8 71.0 1.0
CG D:GLN160 4.8 73.5 1.0
HG3 D:GLN160 4.8 88.6 1.0
CD D:GLU135 4.8 70.8 1.0
C D:ASP158 4.9 68.0 1.0
CA D:GLN160 4.9 66.0 1.0

Calcium binding site 7 out of 7 in 7m1z

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Calcium binding site 7 out of 7 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
D:Ca503

b:89.5
occ:1.00
 O C:GLN31 2.3 70.5 1.0
OD1 D:ASP338 2.4 76.5 1.0
O D:ASP338 2.5 71.2 1.0
O D:HOH650 2.6 79.8 1.0
O D:HOH607 2.8 72.5 1.0
HB2 D:ALA341 2.9 87.2 1.0
C C:GLN31 3.1 72.8 1.0
HA C:ILE32 3.3 88.6 1.0
C D:ASP338 3.5 69.1 1.0
HA C:GLN31 3.5 88.5 1.0
CG D:ASP338 3.6 70.4 1.0
CB D:ALA341 3.8 72.3 1.0
HA D:LEU339 3.8 80.2 1.0
N C:ILE32 3.9 72.7 1.0
CA C:GLN31 3.9 74.3 1.0
HG22 C:ILE32 4.0 87.4 1.0
CA C:ILE32 4.0 73.5 1.0
HA D:ASP338 4.1 77.3 1.0
HB1 D:ALA341 4.1 87.2 1.0
HB3 D:ALA341 4.2 87.2 1.0
CA D:ASP338 4.3 64.1 1.0
O C:GLY30 4.3 77.0 1.0
N D:LEU339 4.3 64.7 1.0
O D:LEU339 4.4 68.8 1.0
CA D:LEU339 4.4 66.5 1.0
OD2 D:ASP338 4.5 75.0 1.0
CB D:ASP338 4.6 63.5 1.0
H C:ILE32 4.6 87.6 1.0
HB3 C:GLN31 4.6 87.2 1.0
C D:LEU339 4.6 67.3 1.0
HG23 C:ILE32 4.7 87.4 1.0
CG2 C:ILE32 4.7 72.5 1.0
OE1 C:GLN31 4.7 78.6 1.0
HA D:ALA341 4.8 87.4 1.0
H D:ALA341 4.8 78.8 1.0
CA D:ALA341 4.8 72.5 1.0
N C:GLN31 4.8 76.1 1.0
CB C:GLN31 4.9 74.2 1.0
N D:ALA341 5.0 66.7 1.0
C C:GLY30 5.0 77.4 1.0

Reference:

S.Bose, C.N.Steussy, C.V.Stauffacher. Targeting Enterococcus Faecalis Hmg-Coa Reductase with A Novel Non-Statin Inhibitor To Be Published.
Page generated: Fri Jul 19 01:52:47 2024

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