Fluorine in PDB 5vta: Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
Enzymatic activity of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
All present enzymatic activity of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor:
3.4.14.5;
Protein crystallography data
The structure of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor, PDB code: 5vta
was solved by
Z.Wang,
S.Johnstone,
A.Cheng,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
30.00 /
2.80
|
|
Space group
|
P 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
120.325,
123.229,
129.018,
62.34,
77.21,
75.91
|
|
R / Rfree (%)
|
25 /
30
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
(pdb code 5vta). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Co-Crystal Structure of Dppiv with A Chemibody Inhibitor, PDB code: 5vta:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 1 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F813
b:33.5
occ:1.00
|
F01
|
A:9K4813
|
0.0
|
33.5
|
1.0
|
|
C02
|
A:9K4813
|
1.4
|
35.0
|
1.0
|
|
C50
|
A:9K4813
|
2.4
|
34.6
|
1.0
|
|
C03
|
A:9K4813
|
2.4
|
36.3
|
1.0
|
|
F04
|
A:9K4813
|
2.9
|
38.7
|
1.0
|
|
OH
|
A:TYR667
|
3.2
|
24.1
|
1.0
|
|
CD2
|
A:TYR632
|
3.3
|
25.7
|
1.0
|
|
CE1
|
A:TYR667
|
3.3
|
23.0
|
1.0
|
|
CZ
|
A:TYR667
|
3.4
|
23.1
|
1.0
|
|
CB
|
A:TYR632
|
3.6
|
25.3
|
1.0
|
|
C08
|
A:9K4813
|
3.6
|
35.7
|
1.0
|
|
C05
|
A:9K4813
|
3.7
|
35.6
|
1.0
|
|
CG
|
A:TYR632
|
3.9
|
25.8
|
1.0
|
|
CH2
|
A:TRP660
|
3.9
|
22.3
|
1.0
|
|
CA
|
A:TYR632
|
4.1
|
25.3
|
1.0
|
|
CE2
|
A:TYR663
|
4.1
|
27.8
|
1.0
|
|
C06
|
A:9K4813
|
4.2
|
35.5
|
1.0
|
|
N
|
A:TYR632
|
4.2
|
25.9
|
1.0
|
|
CD1
|
A:TYR667
|
4.2
|
23.1
|
1.0
|
|
CE2
|
A:TYR667
|
4.2
|
23.1
|
1.0
|
|
CZ3
|
A:TRP660
|
4.3
|
23.1
|
1.0
|
|
CE2
|
A:TYR632
|
4.4
|
26.1
|
1.0
|
|
CZ
|
A:TYR663
|
4.5
|
29.1
|
1.0
|
|
CD2
|
A:TYR663
|
4.6
|
28.1
|
1.0
|
|
OH
|
A:TYR548
|
4.6
|
22.3
|
1.0
|
|
CG2
|
A:VAL657
|
4.7
|
23.8
|
1.0
|
|
OH
|
A:TYR663
|
4.7
|
29.8
|
1.0
|
|
C09
|
A:9K4813
|
4.9
|
38.0
|
1.0
|
|
CD2
|
A:TYR667
|
4.9
|
23.4
|
1.0
|
|
CG
|
A:TYR667
|
5.0
|
23.7
|
1.0
|
|
C
|
A:SER631
|
5.0
|
25.9
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 2 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F813
b:38.7
occ:1.00
|
F04
|
A:9K4813
|
0.0
|
38.7
|
1.0
|
|
C03
|
A:9K4813
|
1.4
|
36.3
|
1.0
|
|
C05
|
A:9K4813
|
2.4
|
35.6
|
1.0
|
|
C02
|
A:9K4813
|
2.5
|
35.0
|
1.0
|
|
F01
|
A:9K4813
|
2.9
|
33.5
|
1.0
|
|
CG2
|
A:VAL657
|
3.0
|
23.8
|
1.0
|
|
CG2
|
A:VAL712
|
3.4
|
21.2
|
1.0
|
|
C06
|
A:9K4813
|
3.7
|
35.5
|
1.0
|
|
C50
|
A:9K4813
|
3.7
|
34.6
|
1.0
|
|
CE1
|
A:TYR663
|
3.7
|
28.7
|
1.0
|
|
CZ
|
A:TYR663
|
3.8
|
29.1
|
1.0
|
|
C
|
A:SER631
|
4.0
|
25.9
|
1.0
|
|
N
|
A:TYR632
|
4.0
|
25.9
|
1.0
|
|
CD1
|
A:TYR663
|
4.1
|
27.4
|
1.0
|
|
OH
|
A:TYR663
|
4.2
|
29.8
|
1.0
|
|
C08
|
A:9K4813
|
4.2
|
35.7
|
1.0
|
|
CE2
|
A:TYR663
|
4.2
|
27.8
|
1.0
|
|
CA
|
A:SER631
|
4.2
|
25.9
|
1.0
|
|
CB
|
A:SER631
|
4.3
|
25.8
|
1.0
|
|
CB
|
A:VAL657
|
4.3
|
24.0
|
1.0
|
|
OG
|
A:SER631
|
4.4
|
25.9
|
1.0
|
|
O
|
A:SER631
|
4.4
|
24.6
|
1.0
|
|
CG
|
A:TYR663
|
4.5
|
27.4
|
1.0
|
|
CA
|
A:TYR632
|
4.5
|
25.3
|
1.0
|
|
CD2
|
A:TYR663
|
4.5
|
28.1
|
1.0
|
|
CB
|
A:VAL712
|
4.7
|
21.0
|
1.0
|
|
CG1
|
A:VAL712
|
4.8
|
20.7
|
1.0
|
|
F07
|
A:9K4813
|
4.8
|
35.3
|
1.0
|
|
CB
|
A:TYR632
|
5.0
|
25.3
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 3 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F813
b:35.3
occ:1.00
|
F07
|
A:9K4813
|
0.0
|
35.3
|
1.0
|
|
C06
|
A:9K4813
|
1.4
|
35.5
|
1.0
|
|
C05
|
A:9K4813
|
2.4
|
35.6
|
1.0
|
|
C08
|
A:9K4813
|
2.5
|
35.7
|
1.0
|
|
C09
|
A:9K4813
|
3.0
|
38.0
|
1.0
|
|
NH2
|
A:ARG123
|
3.2
|
27.1
|
1.0
|
|
OH
|
A:TYR663
|
3.3
|
29.8
|
1.0
|
|
N11
|
A:9K4813
|
3.5
|
41.8
|
1.0
|
|
OG
|
A:SER631
|
3.5
|
25.9
|
1.0
|
|
ND2
|
A:ASN711
|
3.5
|
27.5
|
1.0
|
|
C03
|
A:9K4813
|
3.7
|
36.3
|
1.0
|
|
OE2
|
A:GLU203
|
3.7
|
23.4
|
1.0
|
|
C50
|
A:9K4813
|
3.7
|
34.6
|
1.0
|
|
NE2
|
A:HIS741
|
3.8
|
21.1
|
1.0
|
|
CD2
|
A:HIS741
|
3.8
|
21.3
|
1.0
|
|
OD1
|
A:ASN711
|
3.8
|
28.8
|
1.0
|
|
C10
|
A:9K4813
|
3.9
|
40.3
|
1.0
|
|
CG
|
A:ASN711
|
3.9
|
27.8
|
1.0
|
|
C02
|
A:9K4813
|
4.2
|
35.0
|
1.0
|
|
CZ
|
A:TYR663
|
4.5
|
29.1
|
1.0
|
|
CZ
|
A:ARG123
|
4.5
|
27.4
|
1.0
|
|
CB
|
A:SER631
|
4.6
|
25.8
|
1.0
|
|
F04
|
A:9K4813
|
4.8
|
38.7
|
1.0
|
|
C12
|
A:9K4813
|
4.8
|
40.9
|
1.0
|
|
CD
|
A:GLU203
|
4.9
|
23.0
|
1.0
|
|
CE1
|
A:HIS741
|
5.0
|
20.8
|
1.0
|
|
CE1
|
A:TYR663
|
5.0
|
28.7
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 4 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F806
b:36.1
occ:1.00
|
F01
|
B:9K4806
|
0.0
|
36.1
|
1.0
|
|
C02
|
B:9K4806
|
1.4
|
39.8
|
1.0
|
|
C50
|
B:9K4806
|
2.4
|
40.3
|
1.0
|
|
C03
|
B:9K4806
|
2.5
|
40.4
|
1.0
|
|
F04
|
B:9K4806
|
2.9
|
39.8
|
1.0
|
|
CD2
|
B:TYR632
|
3.3
|
28.0
|
1.0
|
|
CE1
|
B:TYR667
|
3.5
|
22.0
|
1.0
|
|
CB
|
B:TYR632
|
3.5
|
27.8
|
1.0
|
|
OH
|
B:TYR667
|
3.6
|
22.2
|
1.0
|
|
CZ
|
B:TYR667
|
3.6
|
22.2
|
1.0
|
|
C08
|
B:9K4806
|
3.7
|
41.6
|
1.0
|
|
CH2
|
B:TRP660
|
3.7
|
17.0
|
1.0
|
|
C05
|
B:9K4806
|
3.7
|
39.8
|
1.0
|
|
CG
|
B:TYR632
|
3.9
|
27.8
|
1.0
|
|
CA
|
B:TYR632
|
3.9
|
27.8
|
1.0
|
|
N
|
B:TYR632
|
4.1
|
27.7
|
1.0
|
|
CZ3
|
B:TRP660
|
4.1
|
17.4
|
1.0
|
|
C06
|
B:9K4806
|
4.2
|
40.4
|
1.0
|
|
CD1
|
B:TYR667
|
4.2
|
22.6
|
1.0
|
|
CE2
|
B:TYR663
|
4.4
|
34.4
|
1.0
|
|
CE2
|
B:TYR632
|
4.4
|
28.1
|
1.0
|
|
CG2
|
B:VAL657
|
4.4
|
26.4
|
1.0
|
|
CE2
|
B:TYR667
|
4.4
|
21.9
|
1.0
|
|
OH
|
B:TYR548
|
4.5
|
26.8
|
1.0
|
|
CZ
|
B:TYR663
|
4.5
|
36.2
|
1.0
|
|
CD2
|
B:TYR663
|
4.6
|
34.3
|
1.0
|
|
OG
|
B:SER631
|
4.7
|
29.0
|
1.0
|
|
CZ2
|
B:TRP660
|
4.9
|
17.2
|
1.0
|
|
OH
|
B:TYR663
|
4.9
|
36.9
|
1.0
|
|
C09
|
B:9K4806
|
4.9
|
44.3
|
1.0
|
|
CE1
|
B:TYR663
|
5.0
|
35.3
|
1.0
|
|
CG
|
B:TYR667
|
5.0
|
23.1
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 5 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F806
b:39.8
occ:1.00
|
F04
|
B:9K4806
|
0.0
|
39.8
|
1.0
|
|
C03
|
B:9K4806
|
1.4
|
40.4
|
1.0
|
|
C05
|
B:9K4806
|
2.4
|
39.8
|
1.0
|
|
C02
|
B:9K4806
|
2.5
|
39.8
|
1.0
|
|
F01
|
B:9K4806
|
2.9
|
36.1
|
1.0
|
|
CG2
|
B:VAL712
|
3.1
|
23.8
|
1.0
|
|
CG2
|
B:VAL657
|
3.2
|
26.4
|
1.0
|
|
C06
|
B:9K4806
|
3.7
|
40.4
|
1.0
|
|
CE1
|
B:TYR663
|
3.7
|
35.3
|
1.0
|
|
C50
|
B:9K4806
|
3.7
|
40.3
|
1.0
|
|
N
|
B:TYR632
|
3.8
|
27.7
|
1.0
|
|
CB
|
B:SER631
|
3.8
|
28.8
|
1.0
|
|
OG
|
B:SER631
|
3.8
|
29.0
|
1.0
|
|
C
|
B:SER631
|
4.0
|
27.6
|
1.0
|
|
CD1
|
B:TYR663
|
4.0
|
33.6
|
1.0
|
|
CZ
|
B:TYR663
|
4.0
|
36.2
|
1.0
|
|
CA
|
B:SER631
|
4.2
|
28.8
|
1.0
|
|
C08
|
B:9K4806
|
4.2
|
41.6
|
1.0
|
|
CB
|
B:VAL657
|
4.3
|
26.5
|
1.0
|
|
CB
|
B:VAL712
|
4.4
|
23.4
|
1.0
|
|
CG1
|
B:VAL712
|
4.4
|
23.8
|
1.0
|
|
OH
|
B:TYR663
|
4.4
|
36.9
|
1.0
|
|
CA
|
B:TYR632
|
4.4
|
27.8
|
1.0
|
|
CG
|
B:TYR663
|
4.6
|
32.8
|
1.0
|
|
CE2
|
B:TYR663
|
4.6
|
34.4
|
1.0
|
|
O
|
B:SER631
|
4.7
|
25.7
|
1.0
|
|
N
|
B:VAL657
|
4.7
|
25.2
|
1.0
|
|
F07
|
B:9K4806
|
4.8
|
39.4
|
1.0
|
|
O
|
B:ALA655
|
4.9
|
24.5
|
1.0
|
|
CD2
|
B:TYR663
|
4.9
|
34.3
|
1.0
|
|
CA
|
B:VAL657
|
4.9
|
26.5
|
1.0
|
|
CE1
|
B:HIS741
|
4.9
|
24.8
|
1.0
|
|
NE2
|
B:HIS741
|
4.9
|
25.8
|
1.0
|
|
CB
|
B:TYR632
|
5.0
|
27.8
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 6 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F806
b:39.4
occ:1.00
|
F07
|
B:9K4806
|
0.0
|
39.4
|
1.0
|
|
C06
|
B:9K4806
|
1.4
|
40.4
|
1.0
|
|
C05
|
B:9K4806
|
2.4
|
39.8
|
1.0
|
|
C08
|
B:9K4806
|
2.4
|
41.6
|
1.0
|
|
C09
|
B:9K4806
|
3.0
|
44.3
|
1.0
|
|
ND2
|
B:ASN711
|
3.0
|
28.8
|
1.0
|
|
N11
|
B:9K4806
|
3.3
|
45.6
|
1.0
|
|
NH2
|
B:ARG123
|
3.3
|
27.1
|
1.0
|
|
OH
|
B:TYR663
|
3.4
|
36.9
|
1.0
|
|
NE2
|
B:HIS741
|
3.5
|
25.8
|
1.0
|
|
CG
|
B:ASN711
|
3.6
|
27.1
|
1.0
|
|
OE2
|
B:GLU203
|
3.6
|
20.2
|
1.0
|
|
CD2
|
B:HIS741
|
3.7
|
24.7
|
1.0
|
|
C03
|
B:9K4806
|
3.7
|
40.4
|
1.0
|
|
C50
|
B:9K4806
|
3.7
|
40.3
|
1.0
|
|
C10
|
B:9K4806
|
3.8
|
45.3
|
1.0
|
|
OD1
|
B:ASN711
|
3.8
|
27.5
|
1.0
|
|
OG
|
B:SER631
|
4.2
|
29.0
|
1.0
|
|
C02
|
B:9K4806
|
4.2
|
39.8
|
1.0
|
|
CE1
|
B:HIS741
|
4.6
|
24.8
|
1.0
|
|
CZ
|
B:TYR663
|
4.6
|
36.2
|
1.0
|
|
CZ
|
B:ARG123
|
4.6
|
26.8
|
1.0
|
|
CB
|
B:SER631
|
4.7
|
28.8
|
1.0
|
|
CB
|
B:ASN711
|
4.7
|
26.5
|
1.0
|
|
C12
|
B:9K4806
|
4.8
|
47.6
|
1.0
|
|
F04
|
B:9K4806
|
4.8
|
39.8
|
1.0
|
|
CD
|
B:GLU203
|
4.8
|
22.0
|
1.0
|
|
CG
|
B:HIS741
|
4.8
|
24.2
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 7 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F812
b:52.4
occ:1.00
|
F01
|
C:9K4812
|
0.0
|
52.4
|
1.0
|
|
C02
|
C:9K4812
|
1.4
|
52.9
|
1.0
|
|
C50
|
C:9K4812
|
2.4
|
55.2
|
1.0
|
|
C03
|
C:9K4812
|
2.4
|
51.7
|
1.0
|
|
F04
|
C:9K4812
|
2.8
|
49.5
|
1.0
|
|
CE2
|
C:TYR667
|
3.1
|
37.9
|
1.0
|
|
OH
|
C:TYR667
|
3.2
|
35.8
|
1.0
|
|
CZ
|
C:TYR667
|
3.3
|
37.1
|
1.0
|
|
CB
|
C:TYR632
|
3.3
|
35.7
|
1.0
|
|
CD2
|
C:TYR632
|
3.4
|
37.8
|
1.0
|
|
C08
|
C:9K4812
|
3.6
|
55.3
|
1.0
|
|
C05
|
C:9K4812
|
3.7
|
52.2
|
1.0
|
|
CG
|
C:TYR632
|
3.8
|
37.8
|
1.0
|
|
CA
|
C:TYR632
|
3.9
|
34.4
|
1.0
|
|
N
|
C:TYR632
|
3.9
|
37.6
|
1.0
|
|
CD2
|
C:TYR667
|
4.1
|
37.9
|
1.0
|
|
CH2
|
C:TRP660
|
4.1
|
43.0
|
1.0
|
|
OH
|
C:TYR548
|
4.1
|
40.4
|
1.0
|
|
C06
|
C:9K4812
|
4.2
|
54.8
|
1.0
|
|
CE1
|
C:TYR667
|
4.4
|
37.2
|
1.0
|
|
CZ3
|
C:TRP660
|
4.5
|
42.2
|
1.0
|
|
CE2
|
C:TYR632
|
4.5
|
38.4
|
1.0
|
|
CE2
|
C:TYR663
|
4.6
|
43.0
|
1.0
|
|
CZ
|
C:TYR663
|
4.8
|
42.8
|
1.0
|
|
CG2
|
C:VAL657
|
4.9
|
37.6
|
1.0
|
|
CZ
|
C:TYR548
|
4.9
|
38.0
|
1.0
|
|
C
|
C:SER631
|
4.9
|
41.5
|
1.0
|
|
C09
|
C:9K4812
|
4.9
|
58.0
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 8 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F812
b:49.5
occ:1.00
|
F04
|
C:9K4812
|
0.0
|
49.5
|
1.0
|
|
C03
|
C:9K4812
|
1.4
|
51.7
|
1.0
|
|
C05
|
C:9K4812
|
2.4
|
52.2
|
1.0
|
|
C02
|
C:9K4812
|
2.4
|
52.9
|
1.0
|
|
F01
|
C:9K4812
|
2.8
|
52.4
|
1.0
|
|
CG2
|
C:VAL657
|
3.0
|
37.6
|
1.0
|
|
N
|
C:TYR632
|
3.2
|
37.6
|
1.0
|
|
C
|
C:SER631
|
3.3
|
41.5
|
1.0
|
|
C06
|
C:9K4812
|
3.7
|
54.8
|
1.0
|
|
CG2
|
C:VAL712
|
3.7
|
32.3
|
1.0
|
|
C50
|
C:9K4812
|
3.7
|
55.2
|
1.0
|
|
O
|
C:SER631
|
3.8
|
43.5
|
1.0
|
|
CA
|
C:TYR632
|
3.8
|
34.4
|
1.0
|
|
CA
|
C:SER631
|
3.9
|
43.7
|
1.0
|
|
CB
|
C:SER631
|
4.1
|
47.1
|
1.0
|
|
CB
|
C:VAL657
|
4.1
|
36.8
|
1.0
|
|
C08
|
C:9K4812
|
4.2
|
55.3
|
1.0
|
|
CE1
|
C:TYR663
|
4.3
|
43.4
|
1.0
|
|
CB
|
C:TYR632
|
4.4
|
35.7
|
1.0
|
|
CZ
|
C:TYR663
|
4.4
|
42.8
|
1.0
|
|
CD1
|
C:TYR663
|
4.5
|
42.9
|
1.0
|
|
N
|
C:VAL657
|
4.6
|
36.6
|
1.0
|
|
F07
|
C:9K4812
|
4.8
|
60.1
|
1.0
|
|
OH
|
C:TYR663
|
4.8
|
41.4
|
1.0
|
|
CE2
|
C:TYR663
|
4.9
|
43.0
|
1.0
|
|
CA
|
C:VAL657
|
4.9
|
36.1
|
1.0
|
|
CG
|
C:TYR663
|
4.9
|
42.7
|
1.0
|
|
CH2
|
C:TRP660
|
4.9
|
43.0
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 9 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F812
b:60.1
occ:1.00
|
F07
|
C:9K4812
|
0.0
|
60.1
|
1.0
|
|
C06
|
C:9K4812
|
1.4
|
54.8
|
1.0
|
|
C05
|
C:9K4812
|
2.4
|
52.2
|
1.0
|
|
C08
|
C:9K4812
|
2.4
|
55.3
|
1.0
|
|
ND2
|
C:ASN711
|
2.7
|
37.0
|
1.0
|
|
C09
|
C:9K4812
|
3.0
|
58.0
|
1.0
|
|
NE2
|
C:HIS741
|
3.1
|
39.1
|
1.0
|
|
CG
|
C:ASN711
|
3.4
|
35.0
|
1.0
|
|
OH
|
C:TYR663
|
3.5
|
41.4
|
1.0
|
|
CD2
|
C:HIS741
|
3.5
|
38.4
|
1.0
|
|
N11
|
C:9K4812
|
3.5
|
58.5
|
1.0
|
|
C03
|
C:9K4812
|
3.7
|
51.7
|
1.0
|
|
NH2
|
C:ARG123
|
3.7
|
44.5
|
1.0
|
|
C50
|
C:9K4812
|
3.7
|
55.2
|
1.0
|
|
OD1
|
C:ASN711
|
3.7
|
35.5
|
1.0
|
|
OG
|
C:SER631
|
3.8
|
50.1
|
1.0
|
|
C10
|
C:9K4812
|
3.9
|
59.7
|
1.0
|
|
CE1
|
C:HIS741
|
3.9
|
38.9
|
1.0
|
|
OE2
|
C:GLU203
|
4.1
|
40.1
|
1.0
|
|
C02
|
C:9K4812
|
4.2
|
52.9
|
1.0
|
|
CB
|
C:SER631
|
4.2
|
47.1
|
1.0
|
|
O2
|
C:EDO809
|
4.2
|
62.2
|
1.0
|
|
CZ
|
C:TYR663
|
4.5
|
42.8
|
1.0
|
|
CG
|
C:HIS741
|
4.5
|
37.5
|
1.0
|
|
CB
|
C:ASN711
|
4.5
|
34.1
|
1.0
|
|
ND1
|
C:HIS741
|
4.7
|
38.2
|
1.0
|
|
F04
|
C:9K4812
|
4.8
|
49.5
|
1.0
|
|
CE1
|
C:TYR663
|
4.8
|
43.4
|
1.0
|
|
CG2
|
C:VAL712
|
4.8
|
32.3
|
1.0
|
|
CZ
|
C:ARG123
|
4.9
|
45.3
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 5vta
Go back to
Fluorine Binding Sites List in 5vta
Fluorine binding site 10 out
of 12 in the Co-Crystal Structure of Dppiv with A Chemibody Inhibitor
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Co-Crystal Structure of Dppiv with A Chemibody Inhibitor within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F808
b:55.8
occ:1.00
|
F01
|
D:9K4808
|
0.0
|
55.8
|
1.0
|
|
C02
|
D:9K4808
|
1.4
|
61.6
|
1.0
|
|
C50
|
D:9K4808
|
2.4
|
63.9
|
1.0
|
|
C03
|
D:9K4808
|
2.4
|
61.0
|
1.0
|
|
F04
|
D:9K4808
|
2.7
|
56.4
|
1.0
|
|
CB
|
D:TYR632
|
3.4
|
42.3
|
1.0
|
|
CE2
|
D:TYR667
|
3.6
|
27.9
|
1.0
|
|
CD2
|
D:TYR632
|
3.6
|
41.3
|
1.0
|
|
C05
|
D:9K4808
|
3.7
|
61.5
|
1.0
|
|
C08
|
D:9K4808
|
3.7
|
63.1
|
1.0
|
|
CZ
|
D:TYR667
|
3.9
|
27.4
|
1.0
|
|
CG
|
D:TYR632
|
4.0
|
41.3
|
1.0
|
|
CA
|
D:TYR632
|
4.0
|
41.5
|
1.0
|
|
N
|
D:TYR632
|
4.0
|
41.3
|
1.0
|
|
OH
|
D:TYR667
|
4.0
|
25.9
|
1.0
|
|
OH
|
D:TYR548
|
4.1
|
42.5
|
1.0
|
|
C06
|
D:9K4808
|
4.2
|
63.8
|
1.0
|
|
CD2
|
D:TYR667
|
4.2
|
28.9
|
1.0
|
|
CZ
|
D:TYR663
|
4.2
|
31.4
|
1.0
|
|
OH
|
D:TYR663
|
4.3
|
30.4
|
1.0
|
|
CE2
|
D:TYR663
|
4.3
|
31.5
|
1.0
|
|
CG2
|
D:VAL657
|
4.6
|
40.7
|
1.0
|
|
CH2
|
D:TRP660
|
4.6
|
45.2
|
1.0
|
|
OG
|
D:SER631
|
4.7
|
48.6
|
1.0
|
|
CE1
|
D:TYR667
|
4.7
|
28.2
|
1.0
|
|
CZ3
|
D:TRP660
|
4.8
|
46.4
|
1.0
|
|
CE2
|
D:TYR632
|
4.8
|
42.7
|
1.0
|
|
CE1
|
D:TYR663
|
4.8
|
31.2
|
1.0
|
|
CD2
|
D:TYR663
|
4.9
|
32.3
|
1.0
|
|
CZ
|
D:TYR548
|
4.9
|
42.1
|
1.0
|
|
Reference:
A.C.Cheng,
E.M.Doherty,
S.Johnstone,
E.F.Dimauro,
J.Dao,
A.Luthra,
J.Ye,
J.Tang,
T.Nixey,
X.Min,
P.Tagari,
L.P.Miranda,
Z.Wang.
Structure-Guided Discovery of Dual-Recognition Chemibodies. Sci Rep V. 8 7570 2018.
ISSN: ESSN 2045-2322
PubMed: 29765112
DOI: 10.1038/S41598-018-25848-0
Page generated: Thu Aug 1 16:20:53 2024
|
