Fluorine in PDB 5y7j: Crystal Structure of Human DPP4 in Complex with INHIBITOR2
Enzymatic activity of Crystal Structure of Human DPP4 in Complex with INHIBITOR2
All present enzymatic activity of Crystal Structure of Human DPP4 in Complex with INHIBITOR2:
3.4.14.5;
Protein crystallography data
The structure of Crystal Structure of Human DPP4 in Complex with INHIBITOR2, PDB code: 5y7j
was solved by
H.K.Lee,
E.E.Kim,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
41.08 /
2.52
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
123.238,
119.470,
131.773,
90.00,
89.96,
90.00
|
|
R / Rfree (%)
|
21.2 /
24.1
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
(pdb code 5y7j). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Human DPP4 in Complex with INHIBITOR2, PDB code: 5y7j:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 1 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 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 Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F801
b:27.8
occ:1.00
|
F20
|
A:8OL801
|
0.0
|
27.8
|
1.0
|
|
C06
|
A:8OL801
|
1.4
|
25.6
|
1.0
|
|
C01
|
A:8OL801
|
2.4
|
25.8
|
1.0
|
|
C05
|
A:8OL801
|
2.4
|
25.2
|
1.0
|
|
H051
|
A:8OL801
|
2.6
|
30.3
|
1.0
|
|
F21
|
A:8OL801
|
2.8
|
25.9
|
1.0
|
|
CD1
|
A:TYR631
|
3.1
|
22.7
|
1.0
|
|
CB
|
A:TYR631
|
3.5
|
24.7
|
1.0
|
|
CE2
|
A:TYR666
|
3.5
|
24.2
|
1.0
|
|
OH
|
A:TYR666
|
3.7
|
21.4
|
1.0
|
|
C02
|
A:8OL801
|
3.7
|
26.8
|
1.0
|
|
C04
|
A:8OL801
|
3.7
|
24.8
|
1.0
|
|
CZ
|
A:TYR666
|
3.7
|
23.4
|
1.0
|
|
CG
|
A:TYR631
|
3.7
|
21.6
|
1.0
|
|
CH2
|
A:TRP659
|
3.8
|
24.6
|
1.0
|
|
CA
|
A:TYR631
|
4.0
|
25.3
|
1.0
|
|
CZ3
|
A:TRP659
|
4.1
|
22.0
|
1.0
|
|
CE1
|
A:TYR631
|
4.1
|
24.7
|
1.0
|
|
C03
|
A:8OL801
|
4.2
|
25.3
|
1.0
|
|
N
|
A:TYR631
|
4.2
|
23.1
|
1.0
|
|
CD2
|
A:TYR666
|
4.3
|
24.2
|
1.0
|
|
H021
|
A:8OL801
|
4.4
|
32.2
|
1.0
|
|
CG2
|
A:VAL656
|
4.4
|
24.3
|
1.0
|
|
OG
|
A:SER630
|
4.5
|
29.4
|
1.0
|
|
CE2
|
A:TYR662
|
4.5
|
25.7
|
1.0
|
|
CE1
|
A:TYR666
|
4.6
|
22.1
|
1.0
|
|
H9
|
A:8OL801
|
4.7
|
32.0
|
1.0
|
|
CZ
|
A:TYR662
|
4.8
|
24.6
|
1.0
|
|
CD2
|
A:TYR662
|
4.9
|
25.7
|
1.0
|
|
OH
|
A:TYR547
|
4.9
|
26.1
|
1.0
|
|
C07
|
A:8OL801
|
5.0
|
26.4
|
1.0
|
|
CZ2
|
A:TRP659
|
5.0
|
24.9
|
1.0
|
|
OH
|
A:TYR662
|
5.0
|
25.0
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 2 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 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 Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F801
b:25.9
occ:1.00
|
F21
|
A:8OL801
|
0.0
|
25.9
|
1.0
|
|
C01
|
A:8OL801
|
1.4
|
25.8
|
1.0
|
|
C02
|
A:8OL801
|
2.4
|
26.8
|
1.0
|
|
C06
|
A:8OL801
|
2.4
|
25.6
|
1.0
|
|
H021
|
A:8OL801
|
2.6
|
32.2
|
1.0
|
|
F20
|
A:8OL801
|
2.8
|
27.8
|
1.0
|
|
CG2
|
A:VAL656
|
2.9
|
24.3
|
1.0
|
|
CG2
|
A:VAL711
|
3.1
|
22.4
|
1.0
|
|
C03
|
A:8OL801
|
3.7
|
25.3
|
1.0
|
|
C05
|
A:8OL801
|
3.7
|
25.2
|
1.0
|
|
OG
|
A:SER630
|
3.7
|
29.4
|
1.0
|
|
CE1
|
A:TYR662
|
3.9
|
23.7
|
1.0
|
|
CZ
|
A:TYR662
|
4.0
|
24.6
|
1.0
|
|
N
|
A:TYR631
|
4.2
|
23.1
|
1.0
|
|
C04
|
A:8OL801
|
4.2
|
24.8
|
1.0
|
|
CD1
|
A:TYR662
|
4.2
|
24.7
|
1.0
|
|
CB
|
A:VAL656
|
4.3
|
21.6
|
1.0
|
|
OH
|
A:TYR662
|
4.3
|
25.0
|
1.0
|
|
C
|
A:SER630
|
4.3
|
25.5
|
1.0
|
|
CE2
|
A:TYR662
|
4.4
|
25.7
|
1.0
|
|
H051
|
A:8OL801
|
4.4
|
30.3
|
1.0
|
|
CB
|
A:VAL711
|
4.5
|
22.7
|
1.0
|
|
CA
|
A:TYR631
|
4.6
|
25.3
|
1.0
|
|
CG
|
A:TYR662
|
4.6
|
26.2
|
1.0
|
|
CA
|
A:SER630
|
4.7
|
26.6
|
1.0
|
|
CD2
|
A:TYR662
|
4.7
|
25.7
|
1.0
|
|
CG1
|
A:VAL711
|
4.8
|
22.2
|
1.0
|
|
O
|
A:SER630
|
4.8
|
26.1
|
1.0
|
|
F22
|
A:8OL801
|
4.8
|
26.1
|
1.0
|
|
CB
|
A:SER630
|
4.8
|
24.5
|
1.0
|
|
N
|
A:VAL656
|
4.9
|
21.8
|
1.0
|
|
NE2
|
A:HIS740
|
4.9
|
26.1
|
1.0
|
|
CB
|
A:TYR631
|
5.0
|
24.7
|
1.0
|
|
CZ3
|
A:TRP659
|
5.0
|
22.0
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 3 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 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 Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F801
b:26.1
occ:1.00
|
F22
|
A:8OL801
|
0.0
|
26.1
|
1.0
|
|
C03
|
A:8OL801
|
1.4
|
25.3
|
1.0
|
|
C04
|
A:8OL801
|
2.4
|
24.8
|
1.0
|
|
C02
|
A:8OL801
|
2.4
|
26.8
|
1.0
|
|
H071
|
A:8OL801
|
2.5
|
31.6
|
1.0
|
|
H021
|
A:8OL801
|
2.6
|
32.2
|
1.0
|
|
H10
|
A:8OL801
|
2.7
|
32.0
|
1.0
|
|
C07
|
A:8OL801
|
2.9
|
26.4
|
1.0
|
|
ND2
|
A:ASN710
|
2.9
|
25.9
|
1.0
|
|
NH2
|
A:ARG125
|
3.3
|
21.8
|
1.0
|
|
OH
|
A:TYR662
|
3.4
|
25.0
|
1.0
|
|
N19
|
A:8OL801
|
3.4
|
26.7
|
1.0
|
|
H9
|
A:8OL801
|
3.4
|
32.0
|
1.0
|
|
CG
|
A:ASN710
|
3.5
|
26.3
|
1.0
|
|
OE1
|
A:GLU205
|
3.5
|
22.9
|
1.0
|
|
CD2
|
A:HIS740
|
3.6
|
25.9
|
1.0
|
|
OD1
|
A:ASN710
|
3.6
|
28.1
|
1.0
|
|
NE2
|
A:HIS740
|
3.6
|
26.1
|
1.0
|
|
C01
|
A:8OL801
|
3.7
|
25.8
|
1.0
|
|
H072
|
A:8OL801
|
3.7
|
31.6
|
1.0
|
|
C05
|
A:8OL801
|
3.7
|
25.2
|
1.0
|
|
C08
|
A:8OL801
|
3.7
|
26.1
|
1.0
|
|
OG
|
A:SER630
|
3.9
|
29.4
|
1.0
|
|
C06
|
A:8OL801
|
4.2
|
25.6
|
1.0
|
|
H092
|
A:8OL801
|
4.3
|
32.3
|
1.0
|
|
H051
|
A:8OL801
|
4.4
|
30.3
|
1.0
|
|
H7
|
A:8OL801
|
4.5
|
31.3
|
1.0
|
|
CZ
|
A:TYR662
|
4.5
|
24.6
|
1.0
|
|
CZ
|
A:ARG125
|
4.5
|
24.4
|
1.0
|
|
C09
|
A:8OL801
|
4.6
|
26.9
|
1.0
|
|
CB
|
A:ASN710
|
4.7
|
24.9
|
1.0
|
|
CD
|
A:GLU205
|
4.7
|
23.0
|
1.0
|
|
CG
|
A:HIS740
|
4.7
|
23.9
|
1.0
|
|
H3
|
A:8OL801
|
4.8
|
41.1
|
1.0
|
|
CE1
|
A:HIS740
|
4.8
|
26.4
|
1.0
|
|
F21
|
A:8OL801
|
4.8
|
25.9
|
1.0
|
|
H091
|
A:8OL801
|
5.0
|
32.3
|
1.0
|
|
CB
|
A:SER630
|
5.0
|
24.5
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 4 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 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 Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F801
b:26.8
occ:1.00
|
F20
|
B:8OL801
|
0.0
|
26.8
|
1.0
|
|
C06
|
B:8OL801
|
1.4
|
25.9
|
1.0
|
|
C01
|
B:8OL801
|
2.4
|
26.6
|
1.0
|
|
C05
|
B:8OL801
|
2.4
|
24.1
|
1.0
|
|
H051
|
B:8OL801
|
2.6
|
28.9
|
1.0
|
|
F21
|
B:8OL801
|
2.8
|
26.6
|
1.0
|
|
CD1
|
B:TYR631
|
3.0
|
27.0
|
1.0
|
|
CH2
|
B:TRP659
|
3.5
|
22.0
|
1.0
|
|
OH
|
B:TYR666
|
3.6
|
22.2
|
1.0
|
|
CE2
|
B:TYR666
|
3.6
|
24.7
|
1.0
|
|
C02
|
B:8OL801
|
3.7
|
25.7
|
1.0
|
|
C04
|
B:8OL801
|
3.7
|
23.9
|
1.0
|
|
CB
|
B:TYR631
|
3.7
|
27.1
|
1.0
|
|
CZ
|
B:TYR666
|
3.8
|
25.8
|
1.0
|
|
CG
|
B:TYR631
|
3.8
|
27.7
|
1.0
|
|
CZ3
|
B:TRP659
|
3.8
|
21.4
|
1.0
|
|
CE1
|
B:TYR631
|
3.9
|
24.9
|
1.0
|
|
C03
|
B:8OL801
|
4.2
|
24.2
|
1.0
|
|
CA
|
B:TYR631
|
4.2
|
27.2
|
1.0
|
|
H021
|
B:8OL801
|
4.4
|
30.9
|
1.0
|
|
N
|
B:TYR631
|
4.4
|
28.8
|
1.0
|
|
CE2
|
B:TYR662
|
4.4
|
23.7
|
1.0
|
|
CD2
|
B:TYR666
|
4.5
|
24.2
|
1.0
|
|
CZ
|
B:TYR662
|
4.6
|
25.4
|
1.0
|
|
CG2
|
B:VAL656
|
4.6
|
26.4
|
1.0
|
|
OG
|
B:SER630
|
4.7
|
28.7
|
1.0
|
|
CZ2
|
B:TRP659
|
4.7
|
26.2
|
1.0
|
|
OH
|
B:TYR662
|
4.7
|
21.9
|
1.0
|
|
CE1
|
B:TYR666
|
4.8
|
23.6
|
1.0
|
|
H9
|
B:8OL801
|
4.8
|
32.1
|
1.0
|
|
CD2
|
B:TYR662
|
4.9
|
25.4
|
1.0
|
|
C07
|
B:8OL801
|
5.0
|
25.8
|
1.0
|
|
H072
|
B:8OL801
|
5.0
|
30.9
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 5 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 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 Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F801
b:26.6
occ:1.00
|
F21
|
B:8OL801
|
0.0
|
26.6
|
1.0
|
|
C01
|
B:8OL801
|
1.4
|
26.6
|
1.0
|
|
C02
|
B:8OL801
|
2.4
|
25.7
|
1.0
|
|
C06
|
B:8OL801
|
2.4
|
25.9
|
1.0
|
|
H021
|
B:8OL801
|
2.6
|
30.9
|
1.0
|
|
F20
|
B:8OL801
|
2.8
|
26.8
|
1.0
|
|
CG2
|
B:VAL656
|
3.0
|
26.4
|
1.0
|
|
C03
|
B:8OL801
|
3.7
|
24.2
|
1.0
|
|
C05
|
B:8OL801
|
3.7
|
24.1
|
1.0
|
|
CE1
|
B:TYR662
|
3.7
|
27.6
|
1.0
|
|
OG
|
B:SER630
|
3.7
|
28.7
|
1.0
|
|
CZ
|
B:TYR662
|
3.9
|
25.4
|
1.0
|
|
CD1
|
B:TYR662
|
4.1
|
23.8
|
1.0
|
|
C04
|
B:8OL801
|
4.2
|
23.9
|
1.0
|
|
OH
|
B:TYR662
|
4.2
|
21.9
|
1.0
|
|
CB
|
B:VAL656
|
4.2
|
25.0
|
1.0
|
|
N
|
B:TYR631
|
4.3
|
28.8
|
1.0
|
|
CB
|
B:VAL711
|
4.3
|
25.4
|
1.0
|
|
C
|
B:SER630
|
4.4
|
27.1
|
1.0
|
|
H051
|
B:8OL801
|
4.4
|
28.9
|
1.0
|
|
CE2
|
B:TYR662
|
4.5
|
23.7
|
1.0
|
|
CA
|
B:TYR631
|
4.7
|
27.2
|
1.0
|
|
CG
|
B:TYR662
|
4.7
|
26.3
|
1.0
|
|
CA
|
B:SER630
|
4.8
|
27.1
|
1.0
|
|
CG2
|
B:VAL711
|
4.8
|
25.2
|
1.0
|
|
F22
|
B:8OL801
|
4.8
|
24.4
|
1.0
|
|
O
|
B:SER630
|
4.8
|
26.1
|
1.0
|
|
CB
|
B:SER630
|
4.8
|
26.1
|
1.0
|
|
CD2
|
B:TYR662
|
4.9
|
25.4
|
1.0
|
|
CZ3
|
B:TRP659
|
4.9
|
21.4
|
1.0
|
|
CG1
|
B:VAL711
|
4.9
|
27.8
|
1.0
|
|
CH2
|
B:TRP659
|
5.0
|
22.0
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 6 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 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 Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F801
b:24.4
occ:1.00
|
F22
|
B:8OL801
|
0.0
|
24.4
|
1.0
|
|
C03
|
B:8OL801
|
1.4
|
24.2
|
1.0
|
|
C04
|
B:8OL801
|
2.4
|
23.9
|
1.0
|
|
C02
|
B:8OL801
|
2.4
|
25.7
|
1.0
|
|
H071
|
B:8OL801
|
2.5
|
30.9
|
1.0
|
|
H10
|
B:8OL801
|
2.6
|
32.1
|
1.0
|
|
H021
|
B:8OL801
|
2.6
|
30.9
|
1.0
|
|
C07
|
B:8OL801
|
2.9
|
25.8
|
1.0
|
|
ND2
|
B:ASN710
|
3.1
|
25.0
|
1.0
|
|
NH2
|
B:ARG125
|
3.2
|
24.3
|
1.0
|
|
N19
|
B:8OL801
|
3.2
|
26.7
|
1.0
|
|
H9
|
B:8OL801
|
3.3
|
32.1
|
1.0
|
|
OD1
|
B:ASN710
|
3.4
|
28.8
|
1.0
|
|
CG
|
B:ASN710
|
3.4
|
25.8
|
1.0
|
|
OH
|
B:TYR662
|
3.4
|
21.9
|
1.0
|
|
NE2
|
B:HIS740
|
3.4
|
28.0
|
1.0
|
|
CD2
|
B:HIS740
|
3.6
|
26.6
|
1.0
|
|
C08
|
B:8OL801
|
3.6
|
24.7
|
1.0
|
|
OE2
|
B:GLU205
|
3.6
|
25.5
|
1.0
|
|
C01
|
B:8OL801
|
3.7
|
26.6
|
1.0
|
|
C05
|
B:8OL801
|
3.7
|
24.1
|
1.0
|
|
H072
|
B:8OL801
|
3.7
|
30.9
|
1.0
|
|
OG
|
B:SER630
|
3.9
|
28.7
|
1.0
|
|
H092
|
B:8OL801
|
4.1
|
32.5
|
1.0
|
|
C06
|
B:8OL801
|
4.2
|
25.9
|
1.0
|
|
H7
|
B:8OL801
|
4.4
|
29.6
|
1.0
|
|
H051
|
B:8OL801
|
4.4
|
28.9
|
1.0
|
|
C09
|
B:8OL801
|
4.4
|
27.1
|
1.0
|
|
CZ
|
B:ARG125
|
4.5
|
24.9
|
1.0
|
|
CB
|
B:ASN710
|
4.6
|
24.9
|
1.0
|
|
CZ
|
B:TYR662
|
4.6
|
25.4
|
1.0
|
|
CE1
|
B:HIS740
|
4.6
|
24.6
|
1.0
|
|
CD
|
B:GLU205
|
4.7
|
25.2
|
1.0
|
|
F21
|
B:8OL801
|
4.8
|
26.6
|
1.0
|
|
CG
|
B:HIS740
|
4.8
|
23.4
|
1.0
|
|
H091
|
B:8OL801
|
4.9
|
32.5
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 7 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F801
b:28.8
occ:1.00
|
F20
|
C:8OL801
|
0.0
|
28.8
|
1.0
|
|
C06
|
C:8OL801
|
1.4
|
26.6
|
1.0
|
|
C01
|
C:8OL801
|
2.4
|
26.4
|
1.0
|
|
C05
|
C:8OL801
|
2.4
|
25.2
|
1.0
|
|
H051
|
C:8OL801
|
2.6
|
30.3
|
1.0
|
|
F21
|
C:8OL801
|
2.8
|
26.4
|
1.0
|
|
CD1
|
C:TYR631
|
3.1
|
24.3
|
1.0
|
|
CE2
|
C:TYR666
|
3.3
|
24.9
|
1.0
|
|
OH
|
C:TYR666
|
3.3
|
23.0
|
1.0
|
|
CZ
|
C:TYR666
|
3.5
|
24.5
|
1.0
|
|
CB
|
C:TYR631
|
3.6
|
25.2
|
1.0
|
|
C02
|
C:8OL801
|
3.7
|
24.8
|
1.0
|
|
C04
|
C:8OL801
|
3.7
|
25.2
|
1.0
|
|
CG
|
C:TYR631
|
3.8
|
23.1
|
1.0
|
|
CH2
|
C:TRP659
|
4.0
|
23.0
|
1.0
|
|
CE1
|
C:TYR631
|
4.1
|
24.2
|
1.0
|
|
C03
|
C:8OL801
|
4.2
|
25.3
|
1.0
|
|
CD2
|
C:TYR666
|
4.2
|
23.8
|
1.0
|
|
CA
|
C:TYR631
|
4.2
|
24.6
|
1.0
|
|
CZ3
|
C:TRP659
|
4.3
|
20.2
|
1.0
|
|
N
|
C:TYR631
|
4.3
|
23.7
|
1.0
|
|
H021
|
C:8OL801
|
4.4
|
29.8
|
1.0
|
|
CE1
|
C:TYR666
|
4.4
|
22.9
|
1.0
|
|
H9
|
C:8OL801
|
4.5
|
31.5
|
1.0
|
|
CE2
|
C:TYR662
|
4.5
|
24.9
|
1.0
|
|
OG
|
C:SER630
|
4.6
|
30.3
|
1.0
|
|
CG2
|
C:VAL656
|
4.8
|
24.0
|
1.0
|
|
CZ
|
C:TYR662
|
4.8
|
25.1
|
1.0
|
|
OH
|
C:TYR547
|
4.8
|
26.8
|
1.0
|
|
H7
|
C:8OL801
|
4.9
|
31.7
|
1.0
|
|
OH
|
C:TYR662
|
4.9
|
24.5
|
1.0
|
|
C07
|
C:8OL801
|
5.0
|
26.7
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 8 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F801
b:26.4
occ:1.00
|
F21
|
C:8OL801
|
0.0
|
26.4
|
1.0
|
|
C01
|
C:8OL801
|
1.4
|
26.4
|
1.0
|
|
C02
|
C:8OL801
|
2.4
|
24.8
|
1.0
|
|
C06
|
C:8OL801
|
2.4
|
26.6
|
1.0
|
|
H021
|
C:8OL801
|
2.6
|
29.8
|
1.0
|
|
F20
|
C:8OL801
|
2.8
|
28.8
|
1.0
|
|
CG2
|
C:VAL656
|
3.0
|
24.0
|
1.0
|
|
CG2
|
C:VAL711
|
3.3
|
23.7
|
1.0
|
|
C03
|
C:8OL801
|
3.7
|
25.3
|
1.0
|
|
C05
|
C:8OL801
|
3.7
|
25.2
|
1.0
|
|
OG
|
C:SER630
|
3.8
|
30.3
|
1.0
|
|
CE1
|
C:TYR662
|
3.9
|
25.5
|
1.0
|
|
CZ
|
C:TYR662
|
3.9
|
25.1
|
1.0
|
|
C04
|
C:8OL801
|
4.2
|
25.2
|
1.0
|
|
N
|
C:TYR631
|
4.2
|
23.7
|
1.0
|
|
CD1
|
C:TYR662
|
4.2
|
25.8
|
1.0
|
|
OH
|
C:TYR662
|
4.3
|
24.5
|
1.0
|
|
CB
|
C:VAL656
|
4.3
|
22.9
|
1.0
|
|
CE2
|
C:TYR662
|
4.3
|
24.9
|
1.0
|
|
H051
|
C:8OL801
|
4.4
|
30.3
|
1.0
|
|
C
|
C:SER630
|
4.4
|
26.2
|
1.0
|
|
CA
|
C:TYR631
|
4.6
|
24.6
|
1.0
|
|
CG
|
C:TYR662
|
4.6
|
24.9
|
1.0
|
|
CD2
|
C:TYR662
|
4.7
|
23.6
|
1.0
|
|
CB
|
C:VAL711
|
4.7
|
23.1
|
1.0
|
|
F22
|
C:8OL801
|
4.8
|
30.6
|
1.0
|
|
CA
|
C:SER630
|
4.8
|
25.0
|
1.0
|
|
CZ3
|
C:TRP659
|
4.8
|
20.2
|
1.0
|
|
CB
|
C:SER630
|
4.9
|
26.6
|
1.0
|
|
O
|
C:SER630
|
4.9
|
26.2
|
1.0
|
|
CB
|
C:TYR631
|
4.9
|
25.2
|
1.0
|
|
CH2
|
C:TRP659
|
4.9
|
23.0
|
1.0
|
|
CG1
|
C:VAL711
|
5.0
|
23.6
|
1.0
|
|
N
|
C:VAL656
|
5.0
|
23.8
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 9 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F801
b:30.6
occ:1.00
|
F22
|
C:8OL801
|
0.0
|
30.6
|
1.0
|
|
C03
|
C:8OL801
|
1.4
|
25.3
|
1.0
|
|
C02
|
C:8OL801
|
2.4
|
24.8
|
1.0
|
|
C04
|
C:8OL801
|
2.4
|
25.2
|
1.0
|
|
H071
|
C:8OL801
|
2.4
|
32.0
|
1.0
|
|
H021
|
C:8OL801
|
2.6
|
29.8
|
1.0
|
|
ND2
|
C:ASN710
|
2.7
|
24.5
|
1.0
|
|
C07
|
C:8OL801
|
2.9
|
26.7
|
1.0
|
|
NH2
|
C:ARG125
|
3.2
|
23.2
|
1.0
|
|
H10
|
C:8OL801
|
3.2
|
31.5
|
1.0
|
|
CG
|
C:ASN710
|
3.3
|
26.5
|
1.0
|
|
OH
|
C:TYR662
|
3.4
|
24.5
|
1.0
|
|
OD1
|
C:ASN710
|
3.5
|
28.0
|
1.0
|
|
OE1
|
C:GLU205
|
3.6
|
24.2
|
1.0
|
|
H072
|
C:8OL801
|
3.6
|
32.0
|
1.0
|
|
C01
|
C:8OL801
|
3.7
|
26.4
|
1.0
|
|
C05
|
C:8OL801
|
3.7
|
25.2
|
1.0
|
|
NE2
|
C:HIS740
|
3.7
|
28.9
|
1.0
|
|
CD2
|
C:HIS740
|
3.7
|
27.2
|
1.0
|
|
H9
|
C:8OL801
|
3.7
|
31.5
|
1.0
|
|
N19
|
C:8OL801
|
3.7
|
26.3
|
1.0
|
|
C08
|
C:8OL801
|
3.9
|
26.4
|
1.0
|
|
OG
|
C:SER630
|
3.9
|
30.3
|
1.0
|
|
C06
|
C:8OL801
|
4.2
|
26.6
|
1.0
|
|
H051
|
C:8OL801
|
4.4
|
30.3
|
1.0
|
|
CZ
|
C:ARG125
|
4.4
|
24.0
|
1.0
|
|
CB
|
C:ASN710
|
4.5
|
25.1
|
1.0
|
|
H092
|
C:8OL801
|
4.5
|
32.2
|
1.0
|
|
CZ
|
C:TYR662
|
4.5
|
25.1
|
1.0
|
|
H7
|
C:8OL801
|
4.6
|
31.7
|
1.0
|
|
CD
|
C:GLU205
|
4.7
|
23.5
|
1.0
|
|
CE1
|
C:HIS740
|
4.7
|
27.2
|
1.0
|
|
CG
|
C:HIS740
|
4.8
|
25.5
|
1.0
|
|
F21
|
C:8OL801
|
4.8
|
26.4
|
1.0
|
|
C09
|
C:8OL801
|
4.8
|
26.9
|
1.0
|
|
CE1
|
C:TYR662
|
5.0
|
25.5
|
1.0
|
|
CG2
|
C:VAL711
|
5.0
|
23.7
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 5y7j
Go back to
Fluorine Binding Sites List in 5y7j
Fluorine binding site 10 out
of 12 in the Crystal Structure of Human DPP4 in Complex with INHIBITOR2
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Human DPP4 in Complex with INHIBITOR2 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F801
b:26.0
occ:1.00
|
F20
|
D:8OL801
|
0.0
|
26.0
|
1.0
|
|
C06
|
D:8OL801
|
1.4
|
25.5
|
1.0
|
|
C01
|
D:8OL801
|
2.4
|
26.1
|
1.0
|
|
C05
|
D:8OL801
|
2.4
|
24.8
|
1.0
|
|
H051
|
D:8OL801
|
2.6
|
29.7
|
1.0
|
|
F21
|
D:8OL801
|
2.8
|
27.2
|
1.0
|
|
CD1
|
D:TYR631
|
3.0
|
26.4
|
1.0
|
|
OH
|
D:TYR666
|
3.4
|
20.2
|
1.0
|
|
CE2
|
D:TYR666
|
3.5
|
23.2
|
1.0
|
|
CH2
|
D:TRP659
|
3.5
|
21.8
|
1.0
|
|
C02
|
D:8OL801
|
3.7
|
26.2
|
1.0
|
|
CZ
|
D:TYR666
|
3.7
|
24.9
|
1.0
|
|
C04
|
D:8OL801
|
3.7
|
26.1
|
1.0
|
|
CB
|
D:TYR631
|
3.7
|
26.9
|
1.0
|
|
CG
|
D:TYR631
|
3.8
|
26.0
|
1.0
|
|
CZ3
|
D:TRP659
|
3.9
|
23.6
|
1.0
|
|
CE1
|
D:TYR631
|
3.9
|
25.3
|
1.0
|
|
C03
|
D:8OL801
|
4.2
|
26.6
|
1.0
|
|
CA
|
D:TYR631
|
4.2
|
26.3
|
1.0
|
|
H021
|
D:8OL801
|
4.4
|
31.5
|
1.0
|
|
CD2
|
D:TYR666
|
4.4
|
24.0
|
1.0
|
|
N
|
D:TYR631
|
4.5
|
27.3
|
1.0
|
|
CE2
|
D:TYR662
|
4.6
|
25.0
|
1.0
|
|
CG2
|
D:VAL656
|
4.7
|
29.3
|
1.0
|
|
CZ
|
D:TYR662
|
4.7
|
25.8
|
1.0
|
|
CE1
|
D:TYR666
|
4.7
|
23.6
|
1.0
|
|
CZ2
|
D:TRP659
|
4.7
|
25.1
|
1.0
|
|
H9
|
D:8OL801
|
4.8
|
32.8
|
1.0
|
|
OH
|
D:TYR662
|
4.8
|
24.1
|
1.0
|
|
OG
|
D:SER630
|
4.9
|
26.5
|
1.0
|
|
C07
|
D:8OL801
|
5.0
|
28.1
|
1.0
|
|
H072
|
D:8OL801
|
5.0
|
33.7
|
1.0
|
|
Reference:
H.K.Lee,
M.K.Kim,
H.D.Kim,
H.J.Kim,
J.W.Kim,
J.O.Lee,
C.W.Kim,
E.E.Kim.
Unique Binding Mode of Evogliptin with Human Dipeptidyl Peptidase IV. Biochem.Biophys.Res.Commun. V. 494 452 2017.
ISSN: ESSN 1090-2104
PubMed: 29061303
DOI: 10.1016/J.BBRC.2017.10.101
Page generated: Thu Aug 1 17:10:13 2024
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