Atomistry » Fluorine » PDB 7aym-7biv » 7b7s
Atomistry »
  Fluorine »
    PDB 7aym-7biv »
      7b7s »

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

Go back to 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

Go back to 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

Go back to 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

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy