Sodium in PDB 6of5: The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase
Enzymatic activity of The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase
All present enzymatic activity of The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase:
3.1.3.2;
Protein crystallography data
The structure of The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase, PDB code: 6of5
was solved by
D.Feder,
G.Schenk,
L.W.Guddat,
W.M.Hussein,
R.P.Mcgeary,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
19.99 /
2.30
|
Space group
|
P 31 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
126.808,
126.808,
298.211,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
17.9 /
23.1
|
Other elements in 6of5:
The structure of The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase also contains other interesting chemical elements:
Sodium Binding Sites:
The binding sites of Sodium atom in the The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase
(pdb code 6of5). This binding sites where shown within
5.0 Angstroms radius around Sodium atom.
In total 5 binding sites of Sodium where determined in the
The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase, PDB code: 6of5:
Jump to Sodium binding site number:
1;
2;
3;
4;
5;
Sodium binding site 1 out
of 5 in 6of5
Go back to
Sodium Binding Sites List in 6of5
Sodium binding site 1 out
of 5 in the The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 1 of The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na521
b:19.9
occ:1.00
|
O
|
D:HOH659
|
2.8
|
28.5
|
1.0
|
O
|
D:HOH705
|
3.0
|
26.6
|
1.0
|
N
|
A:ARG258
|
3.3
|
30.9
|
1.0
|
NZ
|
A:LYS306
|
3.3
|
32.8
|
1.0
|
CE
|
A:LYS306
|
3.4
|
32.5
|
1.0
|
O
|
D:GLU299
|
3.6
|
30.2
|
1.0
|
CA
|
A:GLY257
|
3.7
|
30.6
|
1.0
|
C
|
A:GLY257
|
4.0
|
33.3
|
1.0
|
CB
|
A:ARG258
|
4.0
|
34.6
|
1.0
|
O
|
D:HOH738
|
4.0
|
30.3
|
1.0
|
CE1
|
D:TYR253
|
4.1
|
23.0
|
1.0
|
CA
|
A:ARG258
|
4.2
|
30.3
|
1.0
|
CB
|
D:GLU299
|
4.4
|
30.4
|
1.0
|
C
|
D:GLU299
|
4.4
|
27.8
|
1.0
|
OE1
|
D:GLU299
|
4.7
|
33.8
|
1.0
|
CD1
|
D:TYR253
|
4.7
|
25.3
|
1.0
|
O
|
A:ARG258
|
4.8
|
28.8
|
1.0
|
CA
|
D:GLU299
|
4.8
|
24.3
|
1.0
|
OG
|
D:SER287
|
4.8
|
32.0
|
1.0
|
CD
|
A:LYS306
|
4.9
|
30.5
|
1.0
|
O
|
D:SER252
|
5.0
|
27.1
|
1.0
|
|
Sodium binding site 2 out
of 5 in 6of5
Go back to
Sodium Binding Sites List in 6of5
Sodium binding site 2 out
of 5 in the The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 2 of The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na522
b:35.1
occ:1.00
|
O4
|
A:SO4519
|
2.6
|
41.0
|
1.0
|
O
|
A:ARG66
|
2.7
|
33.9
|
1.0
|
N
|
A:SER61
|
2.9
|
28.6
|
1.0
|
N
|
A:ARG66
|
3.0
|
39.0
|
1.0
|
OG
|
A:SER61
|
3.3
|
38.0
|
1.0
|
CA
|
A:TRP60
|
3.4
|
32.9
|
1.0
|
C
|
A:ARG66
|
3.5
|
35.5
|
1.0
|
CA
|
A:ARG66
|
3.6
|
34.9
|
1.0
|
CB
|
A:TRP60
|
3.6
|
33.3
|
1.0
|
C
|
A:TRP60
|
3.7
|
32.5
|
1.0
|
CB
|
A:ARG66
|
3.7
|
45.6
|
1.0
|
NH1
|
A:ARG68
|
3.8
|
54.2
|
1.0
|
S
|
A:SO4519
|
3.8
|
48.4
|
1.0
|
N
|
A:GLY65
|
3.9
|
38.4
|
1.0
|
CA
|
A:SER61
|
3.9
|
31.8
|
1.0
|
O3
|
A:SO4519
|
3.9
|
37.2
|
1.0
|
CB
|
A:SER61
|
4.0
|
32.1
|
1.0
|
C
|
A:GLY65
|
4.0
|
37.8
|
1.0
|
O
|
A:SER61
|
4.2
|
37.0
|
1.0
|
CA
|
A:GLY65
|
4.3
|
29.2
|
1.0
|
CB
|
A:ASN64
|
4.3
|
35.5
|
1.0
|
C
|
A:ASN64
|
4.4
|
34.7
|
1.0
|
C
|
A:SER61
|
4.5
|
37.3
|
1.0
|
O2
|
A:SO4519
|
4.5
|
41.0
|
1.0
|
N
|
A:LYS67
|
4.7
|
34.1
|
1.0
|
CZ
|
A:ARG68
|
4.7
|
57.0
|
1.0
|
O
|
A:TYR59
|
4.7
|
30.4
|
1.0
|
N
|
A:TRP60
|
4.8
|
27.3
|
1.0
|
CA
|
A:ASN64
|
4.8
|
35.0
|
1.0
|
CG
|
A:ARG66
|
4.8
|
47.5
|
1.0
|
O
|
A:TRP60
|
4.9
|
30.1
|
1.0
|
CG
|
A:ARG68
|
4.9
|
39.5
|
1.0
|
O1
|
A:SO4519
|
4.9
|
53.5
|
1.0
|
CG
|
A:TRP60
|
5.0
|
31.8
|
1.0
|
CE2
|
A:TYR101
|
5.0
|
24.3
|
1.0
|
|
Sodium binding site 3 out
of 5 in 6of5
Go back to
Sodium Binding Sites List in 6of5
Sodium binding site 3 out
of 5 in the The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 3 of The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Na514
b:21.4
occ:1.00
|
O
|
A:HOH743
|
2.7
|
28.7
|
1.0
|
NZ
|
D:LYS306
|
2.9
|
29.3
|
1.0
|
O
|
A:HOH665
|
3.2
|
25.3
|
1.0
|
N
|
D:ARG258
|
3.4
|
28.8
|
1.0
|
O
|
A:GLU299
|
3.4
|
30.5
|
1.0
|
CE
|
D:LYS306
|
3.5
|
30.3
|
1.0
|
CA
|
D:GLY257
|
3.8
|
26.4
|
1.0
|
O
|
A:HOH733
|
3.9
|
23.3
|
1.0
|
CB
|
D:ARG258
|
4.0
|
31.3
|
1.0
|
C
|
D:GLY257
|
4.1
|
30.9
|
1.0
|
CE1
|
A:TYR253
|
4.2
|
21.7
|
1.0
|
CA
|
D:ARG258
|
4.3
|
28.3
|
1.0
|
C
|
A:GLU299
|
4.3
|
26.4
|
1.0
|
CB
|
A:GLU299
|
4.4
|
30.2
|
1.0
|
O4
|
D:SO4511
|
4.5
|
35.1
|
0.6
|
CD1
|
A:TYR253
|
4.7
|
20.6
|
1.0
|
OE1
|
A:GLU299
|
4.8
|
35.1
|
1.0
|
CA
|
A:GLU299
|
4.8
|
31.9
|
1.0
|
OG
|
A:SER287
|
4.8
|
26.8
|
1.0
|
O
|
A:SER252
|
4.8
|
25.7
|
1.0
|
O
|
D:ARG258
|
4.8
|
26.6
|
1.0
|
CD
|
D:LYS306
|
5.0
|
29.6
|
1.0
|
|
Sodium binding site 4 out
of 5 in 6of5
Go back to
Sodium Binding Sites List in 6of5
Sodium binding site 4 out
of 5 in the The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 4 of The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Na516
b:33.6
occ:1.00
|
O2
|
B:SO4516
|
2.2
|
28.9
|
0.5
|
OG
|
C:SER287
|
2.8
|
26.8
|
1.0
|
OE1
|
C:GLU299
|
2.9
|
37.8
|
1.0
|
S
|
B:SO4516
|
3.0
|
20.3
|
0.5
|
O4
|
B:SO4516
|
3.0
|
29.2
|
0.5
|
OH
|
C:TYR253
|
3.1
|
33.3
|
1.0
|
O3
|
B:SO4516
|
3.3
|
33.9
|
0.5
|
CB
|
C:SER287
|
3.5
|
29.8
|
1.0
|
CE1
|
C:TYR253
|
3.5
|
27.4
|
1.0
|
NE2
|
C:HIS323
|
3.6
|
30.5
|
1.0
|
CB
|
C:GLU299
|
3.7
|
30.0
|
1.0
|
CZ
|
C:TYR253
|
3.7
|
30.1
|
1.0
|
CD
|
C:GLU299
|
3.8
|
41.3
|
1.0
|
CD2
|
C:HIS323
|
3.9
|
29.1
|
1.0
|
CG
|
C:GLU299
|
4.0
|
38.9
|
1.0
|
O1
|
B:SO4516
|
4.3
|
27.8
|
0.5
|
CE1
|
C:HIS323
|
4.4
|
36.8
|
1.0
|
O
|
C:GLU299
|
4.5
|
29.2
|
1.0
|
CB
|
B:ARG258
|
4.5
|
32.1
|
0.5
|
CB
|
B:ARG258
|
4.5
|
31.7
|
0.5
|
O
|
C:HOH748
|
4.5
|
31.1
|
1.0
|
C
|
C:GLU299
|
4.7
|
29.2
|
1.0
|
CD1
|
C:TYR253
|
4.7
|
27.4
|
1.0
|
CA
|
C:GLU299
|
4.8
|
30.2
|
1.0
|
CA
|
C:SER287
|
4.8
|
26.9
|
1.0
|
CG
|
C:HIS323
|
4.9
|
30.7
|
1.0
|
OE2
|
C:GLU299
|
5.0
|
37.8
|
1.0
|
N
|
B:ARG258
|
5.0
|
30.5
|
1.0
|
|
Sodium binding site 5 out
of 5 in 6of5
Go back to
Sodium Binding Sites List in 6of5
Sodium binding site 5 out
of 5 in the The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 5 of The Crystal Structure of Dodecyloxy(Naphthalen-1-Yl)Methylphosphonic Acid in Complex with Red Kidney Bean Purple Acid Phosphatase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Na517
b:17.4
occ:1.00
|
NZ
|
C:LYS306
|
2.9
|
28.4
|
1.0
|
O
|
B:HOH643
|
3.0
|
29.7
|
1.0
|
N
|
C:ARG258
|
3.2
|
27.5
|
1.0
|
O
|
B:HOH667
|
3.2
|
24.8
|
1.0
|
CE
|
C:LYS306
|
3.5
|
28.3
|
1.0
|
O
|
B:GLU299
|
3.7
|
29.1
|
1.0
|
CA
|
C:GLY257
|
3.7
|
23.6
|
1.0
|
CB
|
C:ARG258
|
3.9
|
31.9
|
1.0
|
C
|
C:GLY257
|
3.9
|
29.6
|
1.0
|
CE1
|
B:TYR253
|
4.1
|
30.1
|
1.0
|
CA
|
C:ARG258
|
4.1
|
30.9
|
1.0
|
O
|
B:HOH703
|
4.2
|
32.8
|
1.0
|
CB
|
B:GLU299
|
4.3
|
29.5
|
1.0
|
C
|
B:GLU299
|
4.4
|
36.1
|
1.0
|
CD1
|
B:TYR253
|
4.7
|
26.0
|
1.0
|
CA
|
B:GLU299
|
4.8
|
29.1
|
1.0
|
CD
|
C:LYS306
|
4.8
|
30.1
|
1.0
|
OE1
|
B:GLU299
|
4.8
|
38.1
|
1.0
|
OG
|
B:SER287
|
4.8
|
24.5
|
1.0
|
O
|
C:ARG258
|
4.8
|
25.4
|
1.0
|
CG
|
B:GLU299
|
4.9
|
34.2
|
1.0
|
CZ
|
B:TYR253
|
5.0
|
32.4
|
1.0
|
|
Reference:
D.Feder,
M.W.Kan,
W.M.Hussein,
L.W.Guddat,
G.Schenk,
R.P.Mcgeary.
Synthesis, Evaluation and Structural Investigations of Potent Purple Acid Phosphatase Inhibitors As Drug Leads For Osteoporosis. Eur.J.Med.Chem. V. 182 11611 2019.
ISSN: ISSN 0223-5234
PubMed: 31445230
DOI: 10.1016/J.EJMECH.2019.111611
Page generated: Tue Oct 8 12:30:36 2024
|