Fluorine in PDB 7b7s: CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368
Enzymatic activity of CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368
All present enzymatic activity of CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368:
2.7.11.22;
Protein crystallography data
The structure of CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368, PDB code: 7b7s
was solved by
S.Djukic,
J.Skerlova,
P.Rezacova,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.10 /
2.54
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
70.077,
164.7,
73.411,
90,
106.28,
90
|
R / Rfree (%)
|
24.6 /
29.1
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368
(pdb code 7b7s). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368, PDB code: 7b7s:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 7b7s
Go back to
Fluorine Binding Sites List in 7b7s
Fluorine binding site 1 out
of 6 in the CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:44.6
occ:0.80
|
FAO
|
A:T1T301
|
0.0
|
44.6
|
0.8
|
CAN
|
A:T1T301
|
1.3
|
51.8
|
0.8
|
FAQ
|
A:T1T301
|
2.2
|
48.4
|
0.8
|
FAP
|
A:T1T301
|
2.2
|
49.2
|
0.8
|
CAM
|
A:T1T301
|
2.4
|
61.4
|
0.8
|
NAL
|
A:T1T301
|
2.8
|
64.8
|
0.8
|
CAI
|
A:T1T301
|
3.6
|
62.5
|
0.8
|
CE
|
A:LYS33
|
3.8
|
43.0
|
1.0
|
CA
|
A:GLY13
|
3.9
|
90.2
|
1.0
|
NZ
|
A:LYS33
|
4.0
|
42.1
|
1.0
|
N
|
A:GLY13
|
4.0
|
83.0
|
1.0
|
NAK
|
A:T1T301
|
4.0
|
61.1
|
0.8
|
C
|
A:GLY13
|
4.0
|
93.7
|
1.0
|
OG1
|
A:THR14
|
4.1
|
82.0
|
1.0
|
CG2
|
A:THR14
|
4.2
|
78.5
|
1.0
|
O
|
A:GLY13
|
4.2
|
82.3
|
1.0
|
CAJ
|
A:T1T301
|
4.4
|
59.9
|
0.8
|
CG2
|
A:VAL18
|
4.5
|
41.2
|
1.0
|
CAH
|
A:T1T301
|
4.5
|
57.0
|
0.8
|
C
|
A:GLU12
|
4.5
|
66.2
|
1.0
|
N
|
A:THR14
|
4.6
|
83.4
|
1.0
|
CD
|
A:LYS33
|
4.7
|
46.1
|
1.0
|
CB
|
A:THR14
|
4.7
|
83.9
|
1.0
|
O
|
A:GLU12
|
4.9
|
55.2
|
1.0
|
OD1
|
A:ASP145
|
5.0
|
39.7
|
1.0
|
CG
|
A:LYS33
|
5.0
|
47.5
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 7b7s
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Fluorine Binding Sites List in 7b7s
Fluorine binding site 2 out
of 6 in the CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:49.2
occ:0.80
|
FAP
|
A:T1T301
|
0.0
|
49.2
|
0.8
|
CAN
|
A:T1T301
|
1.3
|
51.8
|
0.8
|
FAQ
|
A:T1T301
|
2.2
|
48.4
|
0.8
|
FAO
|
A:T1T301
|
2.2
|
44.6
|
0.8
|
CAM
|
A:T1T301
|
2.4
|
61.4
|
0.8
|
CG2
|
A:VAL18
|
2.6
|
41.2
|
1.0
|
CAI
|
A:T1T301
|
3.1
|
62.5
|
0.8
|
CAH
|
A:T1T301
|
3.3
|
57.0
|
0.8
|
NAL
|
A:T1T301
|
3.6
|
64.8
|
0.8
|
CB
|
A:VAL18
|
3.7
|
44.7
|
1.0
|
SAB
|
A:T1T301
|
3.8
|
65.7
|
0.8
|
CAF
|
A:T1T301
|
3.9
|
56.0
|
0.8
|
NAR
|
A:T1T301
|
3.9
|
57.2
|
0.8
|
CAG
|
A:T1T301
|
4.1
|
62.1
|
0.8
|
CAJ
|
A:T1T301
|
4.3
|
59.9
|
0.8
|
CE
|
A:LYS33
|
4.4
|
43.0
|
1.0
|
NAK
|
A:T1T301
|
4.5
|
61.1
|
0.8
|
CD
|
A:LYS33
|
4.6
|
46.1
|
1.0
|
CG
|
A:LYS33
|
4.6
|
47.5
|
1.0
|
CG1
|
A:VAL18
|
4.7
|
47.3
|
1.0
|
N
|
A:VAL18
|
4.7
|
40.0
|
1.0
|
CAS
|
A:T1T301
|
4.8
|
57.9
|
0.8
|
NZ
|
A:LYS33
|
4.8
|
42.1
|
1.0
|
N
|
A:GLY13
|
4.8
|
83.0
|
1.0
|
CAE
|
A:T1T301
|
4.8
|
57.5
|
0.8
|
CA
|
A:VAL18
|
4.8
|
45.2
|
1.0
|
OAA
|
A:T1T301
|
4.8
|
75.4
|
0.8
|
N
|
A:GLU12
|
4.9
|
51.1
|
1.0
|
C
|
A:GLU12
|
5.0
|
66.2
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 7b7s
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Fluorine Binding Sites List in 7b7s
Fluorine binding site 3 out
of 6 in the CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:48.4
occ:0.80
|
FAQ
|
A:T1T301
|
0.0
|
48.4
|
0.8
|
CAN
|
A:T1T301
|
1.3
|
51.8
|
0.8
|
FAO
|
A:T1T301
|
2.2
|
44.6
|
0.8
|
FAP
|
A:T1T301
|
2.2
|
49.2
|
0.8
|
CAM
|
A:T1T301
|
2.4
|
61.4
|
0.8
|
NAL
|
A:T1T301
|
3.0
|
64.8
|
0.8
|
C
|
A:GLU12
|
3.4
|
66.2
|
1.0
|
CAI
|
A:T1T301
|
3.5
|
62.5
|
0.8
|
O
|
A:GLU12
|
3.5
|
55.2
|
1.0
|
N
|
A:GLY13
|
3.5
|
83.0
|
1.0
|
N
|
A:GLU12
|
3.8
|
51.1
|
1.0
|
SAB
|
A:T1T301
|
3.8
|
65.7
|
0.8
|
CA
|
A:GLU12
|
4.0
|
58.2
|
1.0
|
CA
|
A:GLY13
|
4.0
|
90.2
|
1.0
|
CAG
|
A:T1T301
|
4.1
|
62.1
|
0.8
|
OAA
|
A:T1T301
|
4.1
|
75.4
|
0.8
|
NAK
|
A:T1T301
|
4.1
|
61.1
|
0.8
|
CAH
|
A:T1T301
|
4.3
|
57.0
|
0.8
|
CAJ
|
A:T1T301
|
4.4
|
59.9
|
0.8
|
CG2
|
A:VAL18
|
4.4
|
41.2
|
1.0
|
C
|
A:GLY11
|
4.5
|
49.1
|
1.0
|
CAF
|
A:T1T301
|
4.6
|
56.0
|
0.8
|
C
|
A:GLY13
|
4.8
|
93.7
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 7b7s
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Fluorine Binding Sites List in 7b7s
Fluorine binding site 4 out
of 6 in the CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F301
b:52.1
occ:0.80
|
FAO
|
C:T1T301
|
0.0
|
52.1
|
0.8
|
CAN
|
C:T1T301
|
1.3
|
60.0
|
0.8
|
FAP
|
C:T1T301
|
2.2
|
48.1
|
0.8
|
FAQ
|
C:T1T301
|
2.2
|
61.0
|
0.8
|
CAM
|
C:T1T301
|
2.3
|
62.9
|
0.8
|
NAL
|
C:T1T301
|
3.0
|
62.2
|
0.8
|
CAI
|
C:T1T301
|
3.3
|
61.2
|
0.8
|
SAB
|
C:T1T301
|
3.3
|
66.1
|
0.8
|
OAA
|
C:T1T301
|
3.7
|
76.2
|
0.8
|
CAG
|
C:T1T301
|
3.8
|
64.2
|
0.8
|
N
|
C:GLU12
|
3.8
|
47.0
|
1.0
|
C
|
C:GLU12
|
3.9
|
56.6
|
1.0
|
CAH
|
C:T1T301
|
3.9
|
58.7
|
0.8
|
O
|
C:GLU12
|
4.0
|
50.1
|
1.0
|
CG2
|
C:VAL18
|
4.1
|
46.7
|
1.0
|
N
|
C:GLY13
|
4.1
|
62.3
|
1.0
|
NAK
|
C:T1T301
|
4.1
|
63.2
|
0.8
|
CAF
|
C:T1T301
|
4.2
|
61.5
|
0.8
|
CA
|
C:GLU12
|
4.3
|
53.5
|
1.0
|
CAJ
|
C:T1T301
|
4.3
|
64.2
|
0.8
|
C
|
C:GLY11
|
4.3
|
43.6
|
1.0
|
O
|
C:GLY16
|
4.5
|
71.1
|
1.0
|
CA
|
C:GLY13
|
4.5
|
66.0
|
1.0
|
CA
|
C:GLY11
|
4.7
|
42.3
|
1.0
|
CB
|
C:VAL18
|
4.7
|
47.9
|
1.0
|
NAR
|
C:T1T301
|
4.9
|
61.9
|
0.8
|
O
|
C:GLY11
|
5.0
|
39.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 7b7s
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Fluorine Binding Sites List in 7b7s
Fluorine binding site 5 out
of 6 in the CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F301
b:48.1
occ:0.80
|
FAP
|
C:T1T301
|
0.0
|
48.1
|
0.8
|
CAN
|
C:T1T301
|
1.3
|
60.0
|
0.8
|
FAO
|
C:T1T301
|
2.2
|
52.1
|
0.8
|
FAQ
|
C:T1T301
|
2.2
|
61.0
|
0.8
|
CAM
|
C:T1T301
|
2.3
|
62.9
|
0.8
|
NAL
|
C:T1T301
|
2.7
|
62.2
|
0.8
|
CAI
|
C:T1T301
|
3.5
|
61.2
|
0.8
|
CA
|
C:GLY13
|
3.8
|
66.0
|
1.0
|
O
|
C:GLY16
|
3.8
|
71.1
|
1.0
|
N
|
C:GLY13
|
3.9
|
62.3
|
1.0
|
NAK
|
C:T1T301
|
3.9
|
63.2
|
0.8
|
NZ
|
C:LYS33
|
4.2
|
43.8
|
1.0
|
CG2
|
C:VAL18
|
4.3
|
46.7
|
1.0
|
CAJ
|
C:T1T301
|
4.3
|
64.2
|
0.8
|
CE
|
C:LYS33
|
4.4
|
47.2
|
1.0
|
C
|
C:GLU12
|
4.4
|
56.6
|
1.0
|
CAH
|
C:T1T301
|
4.4
|
58.7
|
0.8
|
O
|
C:GLU12
|
4.7
|
50.1
|
1.0
|
C
|
C:GLY16
|
4.9
|
64.8
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 7b7s
Go back to
Fluorine Binding Sites List in 7b7s
Fluorine binding site 6 out
of 6 in the CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of CDK2/Cyclin A2 in Complex with 3H-Pyrazolo[4,3-F]Quinoline-Based Derivative HSD1368 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F301
b:61.0
occ:0.80
|
FAQ
|
C:T1T301
|
0.0
|
61.0
|
0.8
|
CAN
|
C:T1T301
|
1.3
|
60.0
|
0.8
|
FAP
|
C:T1T301
|
2.2
|
48.1
|
0.8
|
FAO
|
C:T1T301
|
2.2
|
52.1
|
0.8
|
CAM
|
C:T1T301
|
2.3
|
62.9
|
0.8
|
CG2
|
C:VAL18
|
2.6
|
46.7
|
1.0
|
CAI
|
C:T1T301
|
2.9
|
61.2
|
0.8
|
CAH
|
C:T1T301
|
3.1
|
58.7
|
0.8
|
NAL
|
C:T1T301
|
3.5
|
62.2
|
0.8
|
NAR
|
C:T1T301
|
3.5
|
61.9
|
0.8
|
CB
|
C:VAL18
|
3.7
|
47.9
|
1.0
|
CAF
|
C:T1T301
|
3.8
|
61.5
|
0.8
|
SAB
|
C:T1T301
|
3.9
|
66.1
|
0.8
|
CE
|
C:LYS33
|
4.0
|
47.2
|
1.0
|
CAJ
|
C:T1T301
|
4.1
|
64.2
|
0.8
|
CAG
|
C:T1T301
|
4.2
|
64.2
|
0.8
|
NAK
|
C:T1T301
|
4.4
|
63.2
|
0.8
|
CAS
|
C:T1T301
|
4.4
|
55.8
|
0.8
|
CG1
|
C:VAL18
|
4.4
|
48.4
|
1.0
|
O
|
C:GLY16
|
4.5
|
71.1
|
1.0
|
NZ
|
C:LYS33
|
4.5
|
43.8
|
1.0
|
CG
|
C:LYS33
|
4.6
|
49.3
|
1.0
|
CAE
|
C:T1T301
|
4.7
|
60.7
|
0.8
|
CD
|
C:LYS33
|
4.9
|
47.2
|
1.0
|
CA
|
C:VAL18
|
4.9
|
46.6
|
1.0
|
OAA
|
C:T1T301
|
4.9
|
76.2
|
0.8
|
N
|
C:VAL18
|
5.0
|
48.8
|
1.0
|
CBA
|
C:T1T301
|
5.0
|
53.9
|
0.8
|
|
Reference:
N.Dayal,
E.Reznickova,
D.E.Hernandez,
M.Perina,
S.Torregrosa-Allen,
B.D.Elzey,
J.Skerlova,
H.Ajani,
S.Djukic,
V.Vojackova,
M.Lepsik,
P.Rezacova,
V.Krystof,
R.Jorda,
H.O.Sintim.
3 H -Pyrazolo[4,3- F ]Quinoline-Based Kinase Inhibitors Inhibit the Proliferation of Acute Myeloid Leukemia Cells in Vivo. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34288692
DOI: 10.1021/ACS.JMEDCHEM.1C00330
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