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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

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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 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 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 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

Go back to 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
Page generated: Fri Aug 2 05:56:55 2024

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