Fluorine in PDB 2qtb: Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor
Enzymatic activity of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor
All present enzymatic activity of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor:
3.4.14.5;
Protein crystallography data
The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor, PDB code: 2qtb
was solved by
G.Scapin,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
30.00 /
2.25
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
117.863,
125.629,
136.806,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
n/a /
n/a
|
Other elements in 2qtb:
The structure of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor
(pdb code 2qtb). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor, PDB code: 2qtb:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 2qtb
Go back to
Fluorine Binding Sites List in 2qtb
Fluorine binding site 1 out
of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1521
b:22.9
occ:1.00
|
F28
|
A:4741521
|
0.0
|
22.9
|
1.0
|
C19
|
A:4741521
|
1.3
|
22.5
|
1.0
|
F62
|
A:4741521
|
2.2
|
25.8
|
1.0
|
C20
|
A:4741521
|
2.3
|
21.9
|
1.0
|
C18
|
A:4741521
|
2.3
|
20.3
|
1.0
|
C21
|
A:4741521
|
2.8
|
20.5
|
1.0
|
N4
|
A:4741521
|
3.0
|
20.2
|
1.0
|
CB
|
A:TYR631
|
3.0
|
16.2
|
1.0
|
N
|
A:TYR631
|
3.1
|
17.7
|
1.0
|
OH
|
A:TYR547
|
3.3
|
20.0
|
1.0
|
CA
|
A:TYR631
|
3.3
|
17.3
|
1.0
|
OG
|
A:SER630
|
3.6
|
18.3
|
1.0
|
CD2
|
A:TYR631
|
3.6
|
17.6
|
1.0
|
CG
|
A:TYR631
|
3.7
|
17.5
|
1.0
|
O
|
A:HOH1531
|
3.8
|
18.6
|
1.0
|
C
|
A:SER630
|
4.1
|
17.4
|
1.0
|
O
|
A:HOH1554
|
4.1
|
15.9
|
1.0
|
OH
|
A:TYR666
|
4.2
|
14.8
|
1.0
|
C3
|
A:4741521
|
4.2
|
21.0
|
1.0
|
CB
|
A:SER630
|
4.3
|
17.8
|
1.0
|
CZ
|
A:TYR547
|
4.3
|
18.3
|
1.0
|
CZ
|
A:TYR666
|
4.6
|
15.2
|
1.0
|
CE2
|
A:TYR547
|
4.7
|
18.2
|
1.0
|
CA
|
A:SER630
|
4.7
|
18.1
|
1.0
|
O8
|
A:4741521
|
4.8
|
23.7
|
1.0
|
C
|
A:TYR631
|
4.8
|
16.7
|
1.0
|
CE2
|
A:TYR631
|
4.8
|
18.4
|
1.0
|
CG2
|
A:VAL656
|
4.9
|
13.6
|
1.0
|
O
|
A:SER630
|
4.9
|
17.5
|
1.0
|
CE1
|
A:TYR666
|
4.9
|
15.3
|
1.0
|
C2
|
A:4741521
|
5.0
|
21.0
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 2qtb
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Fluorine Binding Sites List in 2qtb
Fluorine binding site 2 out
of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1521
b:25.8
occ:1.00
|
F62
|
A:4741521
|
0.0
|
25.8
|
1.0
|
C19
|
A:4741521
|
1.3
|
22.5
|
1.0
|
F28
|
A:4741521
|
2.2
|
22.9
|
1.0
|
C18
|
A:4741521
|
2.4
|
20.3
|
1.0
|
C20
|
A:4741521
|
2.4
|
21.9
|
1.0
|
CE1
|
A:TYR666
|
3.3
|
15.3
|
1.0
|
N4
|
A:4741521
|
3.5
|
20.2
|
1.0
|
C21
|
A:4741521
|
3.6
|
20.5
|
1.0
|
CD2
|
A:TYR631
|
3.6
|
17.6
|
1.0
|
CZ
|
A:TYR666
|
3.6
|
15.2
|
1.0
|
CH2
|
A:TRP659
|
3.6
|
13.2
|
1.0
|
CZ3
|
A:TRP659
|
3.7
|
13.1
|
1.0
|
OH
|
A:TYR666
|
3.7
|
14.8
|
1.0
|
CE2
|
A:TYR662
|
3.9
|
15.0
|
1.0
|
CG2
|
A:VAL656
|
4.0
|
13.6
|
1.0
|
CD1
|
A:TYR666
|
4.0
|
15.1
|
1.0
|
CD2
|
A:TYR662
|
4.1
|
15.6
|
1.0
|
CZ
|
A:TYR662
|
4.3
|
15.2
|
1.0
|
CB
|
A:TYR631
|
4.4
|
16.2
|
1.0
|
CE2
|
A:TYR631
|
4.4
|
18.4
|
1.0
|
CG
|
A:TYR631
|
4.4
|
17.5
|
1.0
|
CE2
|
A:TYR666
|
4.5
|
15.0
|
1.0
|
CG
|
A:TYR662
|
4.6
|
15.7
|
1.0
|
CA
|
A:TYR631
|
4.7
|
17.3
|
1.0
|
C3
|
A:4741521
|
4.8
|
21.0
|
1.0
|
CE1
|
A:TYR662
|
4.8
|
14.5
|
1.0
|
OH
|
A:TYR662
|
4.8
|
15.8
|
1.0
|
N
|
A:TYR631
|
4.8
|
17.7
|
1.0
|
CG
|
A:TYR666
|
4.9
|
16.2
|
1.0
|
CD1
|
A:TYR662
|
4.9
|
14.0
|
1.0
|
O
|
A:HOH1554
|
4.9
|
15.9
|
1.0
|
CZ2
|
A:TRP659
|
4.9
|
13.6
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 2qtb
Go back to
Fluorine Binding Sites List in 2qtb
Fluorine binding site 3 out
of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F2322
b:22.4
occ:1.00
|
F28
|
B:4742322
|
0.0
|
22.4
|
1.0
|
C19
|
B:4742322
|
1.3
|
23.9
|
1.0
|
F62
|
B:4742322
|
2.2
|
25.0
|
1.0
|
C18
|
B:4742322
|
2.3
|
21.5
|
1.0
|
C20
|
B:4742322
|
2.3
|
22.8
|
1.0
|
C21
|
B:4742322
|
2.8
|
22.0
|
1.0
|
OG
|
B:SER630
|
2.9
|
19.4
|
1.0
|
N4
|
B:4742322
|
2.9
|
21.7
|
1.0
|
N
|
B:TYR631
|
3.2
|
15.9
|
1.0
|
OH
|
B:TYR547
|
3.3
|
16.3
|
1.0
|
CB
|
B:TYR631
|
3.3
|
15.0
|
1.0
|
CA
|
B:TYR631
|
3.6
|
15.7
|
1.0
|
O
|
B:HOH2404
|
3.7
|
23.4
|
1.0
|
CD2
|
B:TYR631
|
3.9
|
18.0
|
1.0
|
OH
|
B:TYR666
|
4.0
|
18.9
|
1.0
|
CB
|
B:SER630
|
4.0
|
17.0
|
1.0
|
CG
|
B:TYR631
|
4.1
|
15.8
|
1.0
|
O
|
B:HOH2352
|
4.1
|
20.8
|
1.0
|
C
|
B:SER630
|
4.1
|
17.1
|
1.0
|
C3
|
B:4742322
|
4.2
|
20.4
|
1.0
|
CZ
|
B:TYR547
|
4.2
|
18.1
|
1.0
|
CZ
|
B:TYR666
|
4.5
|
18.1
|
1.0
|
O8
|
B:4742322
|
4.6
|
18.8
|
1.0
|
CA
|
B:SER630
|
4.6
|
17.2
|
1.0
|
CE2
|
B:TYR547
|
4.6
|
17.1
|
1.0
|
CE1
|
B:TYR666
|
4.9
|
18.1
|
1.0
|
CG2
|
B:VAL656
|
4.9
|
17.2
|
1.0
|
C2
|
B:4742322
|
4.9
|
19.8
|
1.0
|
O
|
B:SER630
|
5.0
|
18.7
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 2qtb
Go back to
Fluorine Binding Sites List in 2qtb
Fluorine binding site 4 out
of 4 in the Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Human Dipeptidyl Peptidase IV/CD26 in Complex with A 4-Aryl Cyclohexylalanine Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F2322
b:25.0
occ:1.00
|
F62
|
B:4742322
|
0.0
|
25.0
|
1.0
|
C19
|
B:4742322
|
1.3
|
23.9
|
1.0
|
F28
|
B:4742322
|
2.2
|
22.4
|
1.0
|
C18
|
B:4742322
|
2.4
|
21.5
|
1.0
|
C20
|
B:4742322
|
2.4
|
22.8
|
1.0
|
CE1
|
B:TYR666
|
3.2
|
18.1
|
1.0
|
CZ
|
B:TYR666
|
3.4
|
18.1
|
1.0
|
OH
|
B:TYR666
|
3.4
|
18.9
|
1.0
|
N4
|
B:4742322
|
3.5
|
21.7
|
1.0
|
C21
|
B:4742322
|
3.6
|
22.0
|
1.0
|
CH2
|
B:TRP659
|
3.6
|
17.5
|
1.0
|
CZ3
|
B:TRP659
|
3.7
|
16.2
|
1.0
|
CD2
|
B:TYR631
|
3.7
|
18.0
|
1.0
|
CD1
|
B:TYR666
|
4.0
|
17.4
|
1.0
|
CE2
|
B:TYR662
|
4.1
|
13.5
|
1.0
|
CG2
|
B:VAL656
|
4.1
|
17.2
|
1.0
|
CE2
|
B:TYR666
|
4.2
|
16.9
|
1.0
|
CD2
|
B:TYR662
|
4.3
|
14.0
|
1.0
|
CZ
|
B:TYR662
|
4.4
|
14.6
|
1.0
|
CB
|
B:TYR631
|
4.4
|
15.0
|
1.0
|
CG
|
B:TYR631
|
4.6
|
15.8
|
1.0
|
CE2
|
B:TYR631
|
4.6
|
18.4
|
1.0
|
CG
|
B:TYR666
|
4.7
|
17.4
|
1.0
|
CA
|
B:TYR631
|
4.8
|
15.7
|
1.0
|
C3
|
B:4742322
|
4.8
|
20.4
|
1.0
|
CG
|
B:TYR662
|
4.8
|
13.8
|
1.0
|
OG
|
B:SER630
|
4.8
|
19.4
|
1.0
|
CE1
|
B:TYR662
|
4.8
|
14.8
|
1.0
|
CD2
|
B:TYR666
|
4.8
|
17.4
|
1.0
|
N
|
B:TYR631
|
4.9
|
15.9
|
1.0
|
OH
|
B:TYR662
|
4.9
|
14.5
|
1.0
|
CZ2
|
B:TRP659
|
4.9
|
16.1
|
1.0
|
O
|
B:HOH2352
|
4.9
|
20.8
|
1.0
|
|
Reference:
D.E.Kaelin,
A.L.Smenton,
G.J.Eiermann,
H.He,
B.Leiting,
K.A.Lyons,
R.A.Patel,
S.B.Patel,
A.Petrov,
G.Scapin,
J.K.Wu,
N.A.Thornberry,
A.E.Weber,
J.L.Duffy.
4-Arylcyclohexylalanine Analogs As Potent, Selective, and Orally Active Inhibitors of Dipeptidyl Peptidase IV. Bioorg.Med.Chem.Lett. V. 17 5806 2007.
ISSN: ISSN 0960-894X
PubMed: 17851076
DOI: 10.1016/J.BMCL.2007.08.049
Page generated: Wed Jul 31 15:52:23 2024
|