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Fluorine in PDB 2uzl: Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor

Enzymatic activity of Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor

All present enzymatic activity of Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor:
2.7.1.37; 2.7.11.22;

Protein crystallography data

The structure of Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor, PDB code: 2uzl was solved by C.M.Richardson, P.Dokurno, J.B.Murray, A.E.Surgenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 2.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 211.604, 73.285, 152.367, 90.00, 129.33, 90.00
R / Rfree (%) 20.3 / 26.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor (pdb code 2uzl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor, PDB code: 2uzl:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2uzl

Go back to Fluorine Binding Sites List in 2uzl
Fluorine binding site 1 out of 6 in the Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor


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 CDK2 Complexed with A Thiazolidinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1297

b:51.6
occ:1.00
 F26 A:C941297 0.0 51.6 1.0
C24 A:C941297 1.3 49.9 1.0
F27 A:C941297 2.2 51.3 1.0
F25 A:C941297 2.2 50.1 1.0
O4 A:C941297 2.2 51.5 1.0
C15 A:C941297 2.3 49.6 1.0
O A:HIS84 2.5 24.6 1.0
S2 A:C941297 2.7 50.3 1.0
C16 A:C941297 2.8 49.7 1.0
O3 A:C941297 2.9 49.3 1.0
CA A:GLN85 3.4 23.6 1.0
C A:HIS84 3.5 24.6 1.0
C14 A:C941297 3.5 48.8 1.0
CB A:GLN85 3.6 23.7 1.0
N A:GLN85 3.9 24.2 1.0
C17 A:C941297 4.2 49.8 1.0
N6 A:C941297 4.3 49.9 1.0
C A:GLN85 4.6 23.0 1.0
C13 A:C941297 4.7 48.2 1.0
O A:LEU83 4.7 22.2 1.0
N A:ASP86 4.8 23.0 1.0
CA A:HIS84 4.8 24.8 1.0
C18 A:C941297 4.9 49.7 1.0

Fluorine binding site 2 out of 6 in 2uzl

Go back to Fluorine Binding Sites List in 2uzl
Fluorine binding site 2 out of 6 in the Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor


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 CDK2 Complexed with A Thiazolidinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1297

b:51.3
occ:1.00
 F27 A:C941297 0.0 51.3 1.0
C24 A:C941297 1.3 49.9 1.0
F26 A:C941297 2.2 51.6 1.0
F25 A:C941297 2.2 50.1 1.0
C15 A:C941297 2.3 49.6 1.0
O A:HIS84 2.3 24.6 1.0
C14 A:C941297 2.7 48.8 1.0
CZ A:PHE82 3.0 18.6 1.0
O A:LEU83 3.2 22.2 1.0
C A:HIS84 3.2 24.6 1.0
CE1 A:PHE82 3.6 19.5 1.0
C16 A:C941297 3.6 49.7 1.0
CE2 A:PHE82 3.8 20.7 1.0
CA A:HIS84 3.9 24.8 1.0
O4 A:C941297 4.0 51.5 1.0
N A:GLN85 4.1 24.2 1.0
C13 A:C941297 4.1 48.2 1.0
C A:LEU83 4.1 23.1 1.0
CA A:GLN85 4.2 23.6 1.0
S2 A:C941297 4.4 50.3 1.0
N A:HIS84 4.5 23.8 1.0
CD1 A:ILE10 4.6 50.5 1.0
CG2 A:ILE10 4.7 51.4 1.0
C17 A:C941297 4.7 49.8 1.0
CD1 A:PHE82 4.7 19.3 1.0
O3 A:C941297 4.8 49.3 1.0
C18 A:C941297 4.9 49.7 1.0
CD2 A:PHE82 4.9 20.4 1.0
CB A:GLN85 5.0 23.7 1.0

Fluorine binding site 3 out of 6 in 2uzl

Go back to Fluorine Binding Sites List in 2uzl
Fluorine binding site 3 out of 6 in the Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor


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 CDK2 Complexed with A Thiazolidinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1297

b:50.1
occ:1.00
 F25 A:C941297 0.0 50.1 1.0
C24 A:C941297 1.3 49.9 1.0
F27 A:C941297 2.2 51.3 1.0
F26 A:C941297 2.2 51.6 1.0
C15 A:C941297 2.3 49.6 1.0
O4 A:C941297 2.6 51.5 1.0
CG2 A:ILE10 3.1 51.4 1.0
C16 A:C941297 3.2 49.7 1.0
C14 A:C941297 3.2 48.8 1.0
CB A:ILE10 3.3 51.6 1.0
S2 A:C941297 3.5 50.3 1.0
O A:HIS84 4.0 24.6 1.0
CD1 A:ILE10 4.0 50.5 1.0
CG1 A:ILE10 4.3 51.0 1.0
CZ A:PHE82 4.4 18.6 1.0
O3 A:C941297 4.4 49.3 1.0
C17 A:C941297 4.4 49.8 1.0
C13 A:C941297 4.5 48.2 1.0
CA A:ILE10 4.5 52.0 1.0
CE1 A:PHE82 4.5 19.5 1.0
O A:ILE10 4.6 53.6 1.0
N6 A:C941297 4.6 49.9 1.0
C18 A:C941297 4.9 49.7 1.0

Fluorine binding site 4 out of 6 in 2uzl

Go back to Fluorine Binding Sites List in 2uzl
Fluorine binding site 4 out of 6 in the Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor


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 CDK2 Complexed with A Thiazolidinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1297

b:55.3
occ:1.00
 F26 C:C941297 0.0 55.3 1.0
C24 C:C941297 1.3 52.7 1.0
F25 C:C941297 2.2 53.8 1.0
F27 C:C941297 2.2 54.8 1.0
C15 C:C941297 2.3 51.9 1.0
O C:HIS84 2.4 21.9 1.0
O3 C:C941297 2.4 53.4 1.0
S2 C:C941297 2.8 52.8 1.0
C16 C:C941297 2.9 51.7 1.0
O4 C:C941297 2.9 52.4 1.0
CA C:GLN85 3.3 20.8 1.0
C C:HIS84 3.4 22.2 1.0
C14 C:C941297 3.5 50.2 1.0
CB C:GLN85 3.5 21.1 1.0
N C:GLN85 3.8 21.2 1.0
O C:HOH2001 4.2 42.2 1.0
C17 C:C941297 4.2 51.6 1.0
N6 C:C941297 4.4 52.2 1.0
O C:LEU83 4.6 21.2 1.0
C C:GLN85 4.6 20.3 1.0
CA C:HIS84 4.6 22.8 1.0
C13 C:C941297 4.7 48.5 1.0
N C:ASP86 4.8 20.1 1.0
C18 C:C941297 4.9 51.0 1.0

Fluorine binding site 5 out of 6 in 2uzl

Go back to Fluorine Binding Sites List in 2uzl
Fluorine binding site 5 out of 6 in the Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor


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 CDK2 Complexed with A Thiazolidinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1297

b:54.8
occ:1.00
 F27 C:C941297 0.0 54.8 1.0
C24 C:C941297 1.3 52.7 1.0
F25 C:C941297 2.2 53.8 1.0
F26 C:C941297 2.2 55.3 1.0
C15 C:C941297 2.3 51.9 1.0
C14 C:C941297 2.7 50.2 1.0
O C:HIS84 2.7 21.9 1.0
CZ C:PHE82 3.0 16.3 1.0
O C:LEU83 3.3 21.2 1.0
C C:HIS84 3.5 22.2 1.0
CE1 C:PHE82 3.5 15.6 1.0
C16 C:C941297 3.6 51.7 1.0
O C:HOH2001 3.9 42.2 1.0
CE2 C:PHE82 4.0 17.5 1.0
O3 C:C941297 4.0 53.4 1.0
C13 C:C941297 4.1 48.5 1.0
CA C:HIS84 4.1 22.8 1.0
CD1 C:ILE10 4.2 48.3 1.0
N C:GLN85 4.3 21.2 1.0
C C:LEU83 4.3 21.2 1.0
S2 C:C941297 4.4 52.8 1.0
CA C:GLN85 4.4 20.8 1.0
CG2 C:ILE10 4.6 48.8 1.0
CD1 C:PHE82 4.7 15.6 1.0
N C:HIS84 4.7 21.9 1.0
C17 C:C941297 4.7 51.6 1.0
O4 C:C941297 4.8 52.4 1.0
CB C:ILE10 4.9 49.3 1.0
C18 C:C941297 4.9 51.0 1.0

Fluorine binding site 6 out of 6 in 2uzl

Go back to Fluorine Binding Sites List in 2uzl
Fluorine binding site 6 out of 6 in the Crystal Structure of Human CDK2 Complexed with A Thiazolidinone Inhibitor


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 CDK2 Complexed with A Thiazolidinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1297

b:53.8
occ:1.00
 F25 C:C941297 0.0 53.8 1.0
C24 C:C941297 1.3 52.7 1.0
F27 C:C941297 2.2 54.8 1.0
F26 C:C941297 2.2 55.3 1.0
C15 C:C941297 2.3 51.9 1.0
O3 C:C941297 2.5 53.4 1.0
O C:HOH2001 3.0 42.2 1.0
C16 C:C941297 3.1 51.7 1.0
C14 C:C941297 3.3 50.2 1.0
S2 C:C941297 3.3 52.8 1.0
CG2 C:ILE10 3.4 48.8 1.0
CB C:ILE10 3.5 49.3 1.0
CD1 C:ILE10 4.0 48.3 1.0
O C:HIS84 4.1 21.9 1.0
O4 C:C941297 4.2 52.4 1.0
CG1 C:ILE10 4.3 48.9 1.0
C17 C:C941297 4.3 51.6 1.0
N6 C:C941297 4.5 52.2 1.0
C13 C:C941297 4.5 48.5 1.0
O C:ILE10 4.5 50.7 1.0
CA C:ILE10 4.6 49.4 1.0
CZ C:PHE82 4.8 16.3 1.0
C18 C:C941297 4.9 51.0 1.0
CE1 C:PHE82 4.9 15.6 1.0

Reference:

C.M.Richardson, C.L.Nunns, D.S.Williamson, M.J.Parratt, P.Dokurno, R.Howes, J.Borgognoni, M.J.Drysdale, H.Finch, R.E.Hubbard, P.S.Jackson, P.Kierstan, G.Lentzen, J.D.Moore, J.B.Murray, H.Simmonite, A.E.Surgenor, C.J.Torrance. Discovery of A Potent CDK2 Inhibitor with A Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping. Bioorg.Med.Chem.Lett. V. 17 3880 2007.
ISSN: ISSN 0960-894X
PubMed: 17570665
DOI: 10.1016/J.BMCL.2007.04.110
Page generated: Wed Jul 31 16:01:22 2024

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