Fluorine in PDB 7m7d: Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968
Enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968
All present enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968:
1.13.11.52;
Protein crystallography data
The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968, PDB code: 7m7d
was solved by
P.G.Leonard,
J.B.Cross,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
33.29 /
2.60
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
85.86,
91.79,
128.78,
90,
90,
90
|
R / Rfree (%)
|
20.9 /
23.5
|
Other elements in 7m7d:
The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968
(pdb code 7m7d). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968, PDB code: 7m7d:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7m7d
Go back to
Fluorine Binding Sites List in 7m7d
Fluorine binding site 1 out
of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:51.5
occ:1.00
|
F25
|
A:YRM501
|
0.0
|
51.5
|
1.0
|
C24
|
A:YRM501
|
1.3
|
54.8
|
1.0
|
F27
|
A:YRM501
|
1.9
|
55.8
|
1.0
|
F26
|
A:YRM501
|
1.9
|
61.4
|
1.0
|
C13
|
A:YRM501
|
2.3
|
57.6
|
1.0
|
C14
|
A:YRM501
|
3.1
|
58.5
|
1.0
|
C12
|
A:YRM501
|
3.2
|
51.9
|
1.0
|
N
|
A:SER263
|
3.5
|
55.7
|
1.0
|
SG
|
A:CYS129
|
3.5
|
53.6
|
1.0
|
C
|
A:GLY262
|
3.6
|
58.3
|
1.0
|
CA
|
A:GLY262
|
3.8
|
53.9
|
1.0
|
CA
|
A:TYR126
|
3.8
|
49.5
|
1.0
|
CD1
|
A:TYR126
|
4.1
|
52.5
|
1.0
|
CB
|
A:TYR126
|
4.2
|
51.2
|
1.0
|
CA
|
A:SER263
|
4.2
|
55.4
|
1.0
|
O
|
A:GLY262
|
4.3
|
58.3
|
1.0
|
N
|
A:TYR126
|
4.3
|
54.7
|
1.0
|
C01
|
A:YRM501
|
4.3
|
54.4
|
1.0
|
C
|
A:SER263
|
4.3
|
54.4
|
1.0
|
C11
|
A:YRM501
|
4.4
|
55.6
|
1.0
|
O
|
A:SER263
|
4.5
|
57.6
|
1.0
|
CG
|
A:TYR126
|
4.6
|
50.5
|
1.0
|
C
|
A:VAL125
|
4.6
|
52.7
|
1.0
|
O
|
A:VAL125
|
4.6
|
55.0
|
1.0
|
N10
|
A:YRM501
|
4.8
|
56.4
|
1.0
|
CG2
|
A:VAL130
|
4.9
|
50.5
|
1.0
|
N
|
A:ALA264
|
4.9
|
53.8
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7m7d
Go back to
Fluorine Binding Sites List in 7m7d
Fluorine binding site 2 out
of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:61.4
occ:1.00
|
F26
|
A:YRM501
|
0.0
|
61.4
|
1.0
|
C24
|
A:YRM501
|
1.3
|
54.8
|
1.0
|
F27
|
A:YRM501
|
1.9
|
55.8
|
1.0
|
F25
|
A:YRM501
|
1.9
|
51.5
|
1.0
|
C13
|
A:YRM501
|
2.3
|
57.6
|
1.0
|
C14
|
A:YRM501
|
2.7
|
58.5
|
1.0
|
SG
|
A:CYS129
|
3.4
|
53.6
|
1.0
|
C12
|
A:YRM501
|
3.4
|
51.9
|
1.0
|
CD2
|
A:LEU234
|
3.5
|
57.5
|
1.0
|
CD1
|
A:LEU234
|
3.7
|
58.9
|
1.0
|
CE1
|
A:PHE164
|
3.7
|
55.8
|
1.0
|
C01
|
A:YRM501
|
4.0
|
54.4
|
1.0
|
CE2
|
A:PHE163
|
4.1
|
51.8
|
1.0
|
CG
|
A:LEU234
|
4.1
|
59.9
|
1.0
|
CZ
|
A:PHE164
|
4.5
|
53.9
|
1.0
|
C
|
A:GLY262
|
4.5
|
58.3
|
1.0
|
C11
|
A:YRM501
|
4.5
|
55.6
|
1.0
|
CD1
|
A:PHE164
|
4.6
|
52.6
|
1.0
|
CB
|
A:LEU234
|
4.6
|
59.0
|
1.0
|
CA
|
A:GLY262
|
4.6
|
53.9
|
1.0
|
O
|
A:GLY262
|
4.7
|
58.3
|
1.0
|
N10
|
A:YRM501
|
4.8
|
56.4
|
1.0
|
N
|
A:SER263
|
4.8
|
55.7
|
1.0
|
CD2
|
A:PHE163
|
4.9
|
53.0
|
1.0
|
CZ
|
A:PHE163
|
4.9
|
58.6
|
1.0
|
CB
|
A:CYS129
|
5.0
|
49.6
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7m7d
Go back to
Fluorine Binding Sites List in 7m7d
Fluorine binding site 3 out
of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:55.8
occ:1.00
|
F27
|
A:YRM501
|
0.0
|
55.8
|
1.0
|
C24
|
A:YRM501
|
1.3
|
54.8
|
1.0
|
F25
|
A:YRM501
|
1.9
|
51.5
|
1.0
|
F26
|
A:YRM501
|
1.9
|
61.4
|
1.0
|
C13
|
A:YRM501
|
2.3
|
57.6
|
1.0
|
C12
|
A:YRM501
|
2.7
|
51.9
|
1.0
|
CG2
|
A:VAL130
|
3.5
|
50.5
|
1.0
|
C14
|
A:YRM501
|
3.5
|
58.5
|
1.0
|
SG
|
A:CYS129
|
3.5
|
53.6
|
1.0
|
CE1
|
A:PHE164
|
3.8
|
55.8
|
1.0
|
CE2
|
A:PHE163
|
4.0
|
51.8
|
1.0
|
C11
|
A:YRM501
|
4.1
|
55.6
|
1.0
|
CD1
|
A:PHE164
|
4.1
|
52.6
|
1.0
|
CD1
|
A:TYR126
|
4.1
|
52.5
|
1.0
|
CB
|
A:VAL130
|
4.6
|
55.1
|
1.0
|
C01
|
A:YRM501
|
4.6
|
54.4
|
1.0
|
CE1
|
A:TYR126
|
4.7
|
54.1
|
1.0
|
CZ
|
A:PHE163
|
4.8
|
58.6
|
1.0
|
CD2
|
A:PHE163
|
4.8
|
53.0
|
1.0
|
CA
|
A:TYR126
|
4.8
|
49.5
|
1.0
|
N10
|
A:YRM501
|
4.8
|
56.4
|
1.0
|
CZ
|
A:PHE164
|
4.9
|
53.9
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7m7d
Go back to
Fluorine Binding Sites List in 7m7d
Fluorine binding site 4 out
of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:61.0
occ:1.00
|
F25
|
B:YRM501
|
0.0
|
61.0
|
1.0
|
C24
|
B:YRM501
|
1.3
|
65.8
|
1.0
|
F26
|
B:YRM501
|
2.0
|
67.0
|
1.0
|
F27
|
B:YRM501
|
2.0
|
66.5
|
1.0
|
C13
|
B:YRM501
|
2.3
|
64.8
|
1.0
|
C12
|
B:YRM501
|
3.1
|
60.1
|
1.0
|
C14
|
B:YRM501
|
3.2
|
65.1
|
1.0
|
N
|
B:SER263
|
3.3
|
60.6
|
1.0
|
SG
|
B:CYS129
|
3.5
|
65.7
|
1.0
|
CA
|
B:TYR126
|
3.6
|
58.5
|
1.0
|
C
|
B:GLY262
|
3.6
|
65.1
|
1.0
|
CA
|
B:GLY262
|
3.7
|
61.7
|
1.0
|
CD1
|
B:TYR126
|
3.8
|
54.2
|
1.0
|
CB
|
B:TYR126
|
3.8
|
56.5
|
1.0
|
N
|
B:TYR126
|
4.0
|
64.1
|
1.0
|
CA
|
B:SER263
|
4.1
|
59.9
|
1.0
|
C
|
B:SER263
|
4.2
|
58.5
|
1.0
|
O
|
B:SER263
|
4.2
|
57.1
|
1.0
|
CG
|
B:TYR126
|
4.3
|
56.1
|
1.0
|
C11
|
B:YRM501
|
4.3
|
63.0
|
1.0
|
O
|
B:GLY262
|
4.4
|
64.1
|
1.0
|
C
|
B:VAL125
|
4.4
|
60.1
|
1.0
|
C01
|
B:YRM501
|
4.5
|
63.0
|
1.0
|
O
|
B:VAL125
|
4.6
|
63.4
|
1.0
|
CG2
|
B:VAL130
|
4.7
|
60.3
|
1.0
|
N
|
B:ALA264
|
4.8
|
60.3
|
1.0
|
C
|
B:TYR126
|
4.9
|
57.5
|
1.0
|
N10
|
B:YRM501
|
4.9
|
65.5
|
1.0
|
CE1
|
B:TYR126
|
4.9
|
53.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7m7d
Go back to
Fluorine Binding Sites List in 7m7d
Fluorine binding site 5 out
of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:67.0
occ:1.00
|
F26
|
B:YRM501
|
0.0
|
67.0
|
1.0
|
C24
|
B:YRM501
|
1.3
|
65.8
|
1.0
|
F25
|
B:YRM501
|
2.0
|
61.0
|
1.0
|
F27
|
B:YRM501
|
2.0
|
66.5
|
1.0
|
C13
|
B:YRM501
|
2.3
|
64.8
|
1.0
|
C14
|
B:YRM501
|
2.7
|
65.1
|
1.0
|
SG
|
B:CYS129
|
3.4
|
65.7
|
1.0
|
C12
|
B:YRM501
|
3.5
|
60.1
|
1.0
|
CD1
|
B:LEU234
|
3.6
|
70.9
|
1.0
|
CE1
|
B:PHE164
|
4.0
|
68.9
|
1.0
|
CD2
|
B:LEU234
|
4.0
|
72.8
|
1.0
|
C01
|
B:YRM501
|
4.1
|
63.0
|
1.0
|
CE2
|
B:PHE163
|
4.3
|
69.7
|
1.0
|
C
|
B:GLY262
|
4.3
|
65.1
|
1.0
|
CA
|
B:GLY262
|
4.3
|
61.7
|
1.0
|
CG
|
B:LEU234
|
4.3
|
72.8
|
1.0
|
N
|
B:SER263
|
4.5
|
60.6
|
1.0
|
C11
|
B:YRM501
|
4.6
|
63.0
|
1.0
|
O
|
B:GLY262
|
4.6
|
64.1
|
1.0
|
CB
|
B:LEU234
|
4.7
|
74.3
|
1.0
|
N10
|
B:YRM501
|
4.8
|
65.5
|
1.0
|
CZ
|
B:PHE164
|
4.8
|
72.9
|
1.0
|
CD1
|
B:PHE164
|
4.8
|
69.0
|
1.0
|
CB
|
B:CYS129
|
5.0
|
66.1
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7m7d
Go back to
Fluorine Binding Sites List in 7m7d
Fluorine binding site 6 out
of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:66.5
occ:1.00
|
F27
|
B:YRM501
|
0.0
|
66.5
|
1.0
|
C24
|
B:YRM501
|
1.3
|
65.8
|
1.0
|
F26
|
B:YRM501
|
2.0
|
67.0
|
1.0
|
F25
|
B:YRM501
|
2.0
|
61.0
|
1.0
|
C13
|
B:YRM501
|
2.3
|
64.8
|
1.0
|
C12
|
B:YRM501
|
2.7
|
60.1
|
1.0
|
CG2
|
B:VAL130
|
3.3
|
60.3
|
1.0
|
C14
|
B:YRM501
|
3.5
|
65.1
|
1.0
|
SG
|
B:CYS129
|
3.5
|
65.7
|
1.0
|
CE1
|
B:PHE164
|
3.9
|
68.9
|
1.0
|
CD1
|
B:TYR126
|
4.0
|
54.2
|
1.0
|
C11
|
B:YRM501
|
4.0
|
63.0
|
1.0
|
CE2
|
B:PHE163
|
4.0
|
69.7
|
1.0
|
CD1
|
B:PHE164
|
4.2
|
69.0
|
1.0
|
CB
|
B:VAL130
|
4.6
|
60.7
|
1.0
|
CE1
|
B:TYR126
|
4.6
|
53.1
|
1.0
|
C01
|
B:YRM501
|
4.6
|
63.0
|
1.0
|
CA
|
B:TYR126
|
4.7
|
58.5
|
1.0
|
CZ
|
B:PHE163
|
4.7
|
67.4
|
1.0
|
N10
|
B:YRM501
|
4.8
|
65.5
|
1.0
|
CD2
|
B:PHE163
|
4.8
|
69.7
|
1.0
|
CG
|
B:TYR126
|
4.9
|
56.1
|
1.0
|
CD1
|
B:LEU234
|
4.9
|
70.9
|
1.0
|
CB
|
B:TYR126
|
5.0
|
56.5
|
1.0
|
|
Reference:
M.M.Hamilton,
F.Mseeh,
T.J.Mcafoos,
P.G.Leonard,
N.J.Reyna,
A.L.Harris,
A.Xu,
M.Han,
M.J.Soth,
B.Czako,
J.P.Theroff,
P.K.Mandal,
J.P.Burke,
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ISSN: ISSN 0022-2623
PubMed: 34292726
DOI: 10.1021/ACS.JMEDCHEM.1C00679
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