Iodine in PDB 5m0d: Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Enzymatic activity of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
All present enzymatic activity of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors:
3.1.4.39;
Protein crystallography data
The structure of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors, PDB code: 5m0d
was solved by
W.-J.Keune,
T.Heidebrecht,
A.Perrakis,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
75.34 /
2.40
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
62.927,
88.012,
77.356,
90.00,
103.10,
90.00
|
R / Rfree (%)
|
22.5 /
27
|
Other elements in 5m0d:
The structure of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors also contains other interesting chemical elements:
Iodine Binding Sites:
The binding sites of Iodine atom in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
(pdb code 5m0d). This binding sites where shown within
5.0 Angstroms radius around Iodine atom.
In total 9 binding sites of Iodine where determined in the
Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors, PDB code: 5m0d:
Jump to Iodine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Iodine binding site 1 out
of 9 in 5m0d
Go back to
Iodine Binding Sites List in 5m0d
Iodine binding site 1 out
of 9 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 1 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I909
b:64.0
occ:1.00
|
N
|
A:ASN230
|
3.7
|
43.6
|
1.0
|
NH1
|
A:ARG391
|
3.7
|
46.5
|
1.0
|
CA
|
A:GLY229
|
3.9
|
42.7
|
1.0
|
N
|
A:SER231
|
4.0
|
45.9
|
1.0
|
CE
|
A:LYS208
|
4.1
|
46.0
|
1.0
|
O
|
A:SER231
|
4.1
|
46.0
|
1.0
|
C
|
A:GLY229
|
4.2
|
43.2
|
1.0
|
CG
|
A:LYS208
|
4.3
|
44.3
|
1.0
|
CD1
|
A:LEU389
|
4.3
|
46.0
|
1.0
|
CG1
|
A:VAL385
|
4.3
|
48.7
|
1.0
|
CD2
|
A:LEU389
|
4.3
|
46.0
|
1.0
|
CA
|
A:ASN230
|
4.5
|
44.4
|
1.0
|
CB
|
A:ASN230
|
4.5
|
44.7
|
1.0
|
OG
|
A:SER231
|
4.6
|
48.2
|
1.0
|
CD
|
A:LYS208
|
4.6
|
45.2
|
1.0
|
CG
|
A:LEU389
|
4.7
|
46.5
|
1.0
|
CB
|
A:SER231
|
4.7
|
48.0
|
1.0
|
C
|
A:ASN230
|
4.8
|
45.5
|
1.0
|
CA
|
A:SER231
|
4.8
|
47.0
|
1.0
|
CZ
|
A:ARG391
|
4.8
|
47.0
|
1.0
|
C
|
A:SER231
|
4.9
|
46.6
|
1.0
|
|
Iodine binding site 2 out
of 9 in 5m0d
Go back to
Iodine Binding Sites List in 5m0d
Iodine binding site 2 out
of 9 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 2 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I910
b:79.3
occ:0.79
|
C
|
A:MET232
|
3.8
|
48.1
|
1.0
|
NH2
|
A:ARG393
|
3.8
|
58.7
|
1.0
|
N
|
A:TYR233
|
3.9
|
48.4
|
1.0
|
N
|
A:MET232
|
4.0
|
47.1
|
1.0
|
CA
|
A:MET232
|
4.0
|
47.0
|
1.0
|
O
|
A:MET232
|
4.1
|
48.7
|
1.0
|
CE1
|
A:HIS242
|
4.1
|
58.3
|
1.0
|
CB
|
A:TYR233
|
4.2
|
50.5
|
1.0
|
CG2
|
A:VAL385
|
4.5
|
49.6
|
1.0
|
CA
|
A:TYR233
|
4.5
|
49.5
|
1.0
|
C
|
A:SER231
|
4.5
|
46.6
|
1.0
|
OG
|
A:SER240
|
4.5
|
56.8
|
1.0
|
CB
|
A:SER240
|
4.6
|
56.0
|
1.0
|
CB
|
A:SER231
|
4.6
|
48.0
|
1.0
|
NE2
|
A:HIS242
|
4.7
|
59.2
|
1.0
|
ND1
|
A:HIS242
|
4.9
|
57.5
|
1.0
|
O
|
A:SER231
|
5.0
|
46.0
|
1.0
|
|
Iodine binding site 3 out
of 9 in 5m0d
Go back to
Iodine Binding Sites List in 5m0d
Iodine binding site 3 out
of 9 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 3 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I911
b:0.8
occ:0.79
|
O
|
A:CYS566
|
3.7
|
79.3
|
1.0
|
O
|
A:PHE562
|
3.9
|
85.4
|
1.0
|
CG
|
A:PRO654
|
3.9
|
79.5
|
1.0
|
N
|
A:LEU564
|
4.0
|
78.9
|
1.0
|
CB
|
A:CYS566
|
4.0
|
74.6
|
1.0
|
CB
|
A:PRO654
|
4.1
|
77.9
|
1.0
|
CB
|
A:PHE562
|
4.1
|
82.4
|
1.0
|
N
|
A:CYS566
|
4.1
|
76.7
|
1.0
|
CD
|
A:PRO654
|
4.3
|
79.0
|
1.0
|
C
|
A:PHE562
|
4.3
|
84.2
|
1.0
|
CA
|
A:CYS566
|
4.4
|
76.2
|
1.0
|
C
|
A:CYS566
|
4.5
|
78.0
|
1.0
|
CA
|
A:ASP563
|
4.5
|
83.0
|
1.0
|
CB
|
A:LEU564
|
4.5
|
75.3
|
1.0
|
CG
|
A:LEU564
|
4.7
|
75.3
|
1.0
|
CA
|
A:LEU564
|
4.8
|
76.7
|
1.0
|
SG
|
A:CYS566
|
4.8
|
72.4
|
1.0
|
C
|
A:ASP563
|
4.8
|
80.6
|
1.0
|
N
|
A:ASP563
|
4.8
|
83.4
|
1.0
|
N
|
A:GLY565
|
4.8
|
77.7
|
1.0
|
CD1
|
A:LEU564
|
4.9
|
74.3
|
1.0
|
CA
|
A:PHE562
|
4.9
|
83.5
|
1.0
|
N
|
A:PRO654
|
5.0
|
77.0
|
1.0
|
|
Iodine binding site 4 out
of 9 in 5m0d
Go back to
Iodine Binding Sites List in 5m0d
Iodine binding site 4 out
of 9 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 4 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I912
b:0.5
occ:0.73
|
OG1
|
A:THR334
|
3.0
|
52.9
|
1.0
|
OG
|
A:SER307
|
3.2
|
55.5
|
1.0
|
ND1
|
A:HIS281
|
3.3
|
56.8
|
1.0
|
CB
|
A:THR334
|
3.7
|
52.5
|
1.0
|
CE1
|
A:HIS281
|
3.7
|
56.2
|
1.0
|
CG
|
A:HIS281
|
3.9
|
56.5
|
1.0
|
CA
|
A:ILE331
|
3.9
|
54.2
|
1.0
|
CG1
|
A:ILE331
|
4.0
|
52.9
|
1.0
|
CG2
|
A:THR334
|
4.1
|
52.1
|
1.0
|
CB
|
A:SER307
|
4.1
|
54.6
|
1.0
|
N
|
A:ILE331
|
4.2
|
55.8
|
1.0
|
O
|
A:GLU330
|
4.3
|
57.5
|
1.0
|
CB
|
A:HIS281
|
4.3
|
57.0
|
1.0
|
NE2
|
A:HIS281
|
4.4
|
55.7
|
1.0
|
C
|
A:GLU330
|
4.4
|
57.5
|
1.0
|
CD2
|
A:HIS281
|
4.5
|
55.8
|
1.0
|
CB
|
A:ILE331
|
4.5
|
53.2
|
1.0
|
CZ
|
A:PHE305
|
4.7
|
54.0
|
1.0
|
CE2
|
A:PHE305
|
4.7
|
53.3
|
1.0
|
O
|
A:ILE331
|
4.9
|
53.7
|
1.0
|
C
|
A:ILE331
|
4.9
|
54.1
|
1.0
|
|
Iodine binding site 5 out
of 9 in 5m0d
Go back to
Iodine Binding Sites List in 5m0d
Iodine binding site 5 out
of 9 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 5 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I913
b:0.4
occ:0.57
|
OE1
|
A:GLU847
|
3.3
|
54.9
|
1.0
|
CG
|
A:GLU847
|
3.7
|
52.8
|
1.0
|
CD
|
A:GLU847
|
3.8
|
54.5
|
1.0
|
O
|
A:GLU847
|
3.8
|
49.4
|
1.0
|
N
|
A:LEU788
|
3.9
|
59.1
|
1.0
|
NH1
|
A:ARG843
|
4.0
|
57.5
|
1.0
|
CG
|
A:ARG843
|
4.0
|
56.4
|
1.0
|
CD2
|
A:LEU851
|
4.1
|
48.5
|
1.0
|
CD1
|
A:ILE848
|
4.1
|
51.4
|
1.0
|
CB
|
A:LEU788
|
4.2
|
57.4
|
1.0
|
CB
|
A:LEU851
|
4.3
|
46.9
|
1.0
|
C
|
A:GLU847
|
4.3
|
50.0
|
1.0
|
CB
|
A:ARG843
|
4.4
|
56.0
|
1.0
|
O
|
A:LEU788
|
4.4
|
55.9
|
1.0
|
CD1
|
A:LEU851
|
4.5
|
47.8
|
1.0
|
CG
|
A:LEU851
|
4.5
|
47.4
|
1.0
|
CA
|
A:LEU788
|
4.5
|
58.0
|
1.0
|
CB
|
A:GLU847
|
4.6
|
52.5
|
1.0
|
CA
|
A:PRO787
|
4.6
|
62.0
|
1.0
|
CB
|
A:PRO787
|
4.7
|
61.1
|
1.0
|
N
|
A:ILE848
|
4.7
|
50.0
|
1.0
|
OE2
|
A:GLU847
|
4.7
|
55.8
|
1.0
|
CG
|
A:LEU788
|
4.8
|
58.5
|
1.0
|
C
|
A:PRO787
|
4.8
|
61.0
|
1.0
|
CA
|
A:ILE848
|
4.9
|
49.2
|
1.0
|
CD
|
A:ARG843
|
5.0
|
58.2
|
1.0
|
C
|
A:LEU788
|
5.0
|
56.5
|
1.0
|
|
Iodine binding site 6 out
of 9 in 5m0d
Go back to
Iodine Binding Sites List in 5m0d
Iodine binding site 6 out
of 9 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 6 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I914
b:0.8
occ:0.71
|
OD1
|
A:ASP782
|
3.4
|
78.7
|
1.0
|
N
|
A:ALA781
|
3.8
|
74.6
|
1.0
|
CA
|
A:SER636
|
3.9
|
70.5
|
1.0
|
N
|
A:ASP782
|
3.9
|
74.7
|
1.0
|
CG
|
A:ASP782
|
3.9
|
78.5
|
1.0
|
CB
|
A:ALA781
|
4.0
|
72.0
|
1.0
|
CB
|
A:PRO780
|
4.0
|
79.6
|
1.0
|
CB
|
A:SER636
|
4.3
|
72.8
|
1.0
|
O
|
A:ASN728
|
4.3
|
67.7
|
1.0
|
CG2
|
A:THR634
|
4.3
|
61.1
|
1.0
|
CA
|
A:ALA781
|
4.3
|
72.9
|
1.0
|
CA
|
A:GLY729
|
4.4
|
65.5
|
1.0
|
N
|
A:SER636
|
4.4
|
68.7
|
1.0
|
O
|
A:ILE635
|
4.4
|
65.0
|
1.0
|
CB
|
A:ASP782
|
4.4
|
76.5
|
1.0
|
OD2
|
A:ASP782
|
4.5
|
79.8
|
1.0
|
C
|
A:PRO780
|
4.6
|
76.0
|
1.0
|
C
|
A:ILE635
|
4.6
|
66.0
|
1.0
|
C
|
A:ALA781
|
4.7
|
73.2
|
1.0
|
CA
|
A:PRO780
|
4.8
|
77.8
|
1.0
|
CA
|
A:ASP782
|
4.8
|
75.3
|
1.0
|
C
|
A:GLY729
|
5.0
|
63.0
|
1.0
|
|
Iodine binding site 7 out
of 9 in 5m0d
Go back to
Iodine Binding Sites List in 5m0d
Iodine binding site 7 out
of 9 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 7 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I915
b:84.3
occ:0.47
|
N
|
A:SER846
|
3.7
|
51.6
|
1.0
|
CB
|
A:SER846
|
3.8
|
51.2
|
1.0
|
CD
|
A:PRO541
|
3.9
|
57.4
|
1.0
|
OG
|
A:SER846
|
4.0
|
52.1
|
1.0
|
N
|
A:TYR845
|
4.1
|
53.9
|
1.0
|
CG
|
A:PRO541
|
4.2
|
56.3
|
1.0
|
CA
|
A:SER846
|
4.4
|
50.6
|
1.0
|
CB
|
A:TYR845
|
4.4
|
53.2
|
1.0
|
C
|
A:TYR845
|
4.5
|
51.4
|
1.0
|
CA
|
A:TYR845
|
4.5
|
52.7
|
1.0
|
CB
|
A:SER844
|
4.7
|
55.8
|
1.0
|
C
|
A:SER844
|
4.9
|
54.1
|
1.0
|
|
Iodine binding site 8 out
of 9 in 5m0d
Go back to
Iodine Binding Sites List in 5m0d
Iodine binding site 8 out
of 9 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 8 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I916
b:92.3
occ:0.56
|
NH1
|
A:ARG746
|
3.7
|
49.9
|
1.0
|
N
|
A:GLU749
|
3.9
|
57.1
|
1.0
|
CA
|
A:THR748
|
4.1
|
53.4
|
1.0
|
CE1
|
A:PHE625
|
4.3
|
51.1
|
1.0
|
CB
|
A:THR748
|
4.4
|
54.1
|
1.0
|
CG
|
A:GLU749
|
4.5
|
60.8
|
1.0
|
C
|
A:THR748
|
4.5
|
54.9
|
1.0
|
CZ
|
A:PHE625
|
4.6
|
50.5
|
1.0
|
CE2
|
A:TYR605
|
4.6
|
51.6
|
1.0
|
CD2
|
A:TYR605
|
4.7
|
51.9
|
1.0
|
CG2
|
A:THR748
|
4.7
|
53.6
|
1.0
|
OE1
|
A:GLU749
|
4.7
|
63.3
|
1.0
|
CB
|
A:GLU749
|
4.9
|
60.3
|
1.0
|
CZ
|
A:ARG746
|
5.0
|
49.1
|
1.0
|
CA
|
A:GLU749
|
5.0
|
58.8
|
1.0
|
O
|
A:ASP747
|
5.0
|
50.0
|
1.0
|
|
Iodine binding site 9 out
of 9 in 5m0d
Go back to
Iodine Binding Sites List in 5m0d
Iodine binding site 9 out
of 9 in the Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 9 of Structure-Based Evolution of A Hybrid Steroid Series of Autotaxin Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I917
b:81.6
occ:0.81
|
CD1
|
A:LEU458
|
3.8
|
82.8
|
1.0
|
CG
|
A:LEU458
|
3.9
|
80.8
|
1.0
|
CD
|
A:PRO457
|
4.0
|
74.7
|
1.0
|
N
|
A:LEU458
|
4.1
|
75.6
|
1.0
|
CB
|
A:LEU458
|
4.3
|
78.2
|
1.0
|
N
|
A:PRO457
|
4.3
|
73.2
|
1.0
|
CB
|
A:PRO457
|
4.4
|
76.3
|
1.0
|
CD
|
A:LYS456
|
4.4
|
74.3
|
1.0
|
CG
|
A:PRO457
|
4.5
|
75.9
|
1.0
|
CB
|
A:LYS456
|
4.6
|
72.1
|
1.0
|
CA
|
A:PRO457
|
4.7
|
74.0
|
1.0
|
C
|
A:PRO457
|
4.8
|
74.8
|
1.0
|
CG
|
A:LYS456
|
4.8
|
72.1
|
1.0
|
CA
|
A:LEU458
|
4.9
|
76.0
|
1.0
|
C
|
A:LYS456
|
5.0
|
71.2
|
1.0
|
|
Reference:
W.J.Keune,
F.Potjewyd,
T.Heidebrecht,
F.Salgado-Polo,
S.J.Macdonald,
L.Chelvarajan,
A.Abdel Latif,
S.Soman,
A.J.Morris,
A.J.Watson,
C.Jamieson,
A.Perrakis.
Rational Design of Autotaxin Inhibitors By Structural Evolution of Endogenous Modulators. J. Med. Chem. V. 60 2006 2017.
ISSN: ISSN 1520-4804
PubMed: 28165241
DOI: 10.1021/ACS.JMEDCHEM.6B01743
Page generated: Sun Aug 11 21:23:43 2024
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