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Fluorine in PDB 2c5v: Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design

Enzymatic activity of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design

All present enzymatic activity of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design:
2.7.1.37;

Protein crystallography data

The structure of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design, PDB code: 2c5v was solved by G.Kontopidis, C.Mcinnes, S.R.Pandalaneni, I.Mcnae, D.Gibson, M.Mezna, M.Thomas, G.Wood, S.Wang, M.D.Walkinshaw, P.M.Fischer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.9
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.501, 114.549, 156.994, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 28.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design (pdb code 2c5v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design, PDB code: 2c5v:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 2c5v

Go back to Fluorine Binding Sites List in 2c5v
Fluorine binding site 1 out of 8 in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F508

b:59.5
occ:1.00
 F F:PFF508 0.0 59.5 1.0
CZ F:PFF508 1.3 64.5 1.0
CE1 F:PFF508 2.4 67.9 1.0
CE2 F:PFF508 2.4 64.6 1.0
CD1 F:LEU506 2.7 50.8 1.0
CB F:LEU506 3.6 49.3 1.0
CD1 F:PFF508 3.6 62.0 1.0
CD2 F:PFF508 3.7 64.5 1.0
CG F:LEU506 3.8 46.6 1.0
CD2 B:LEU253 4.0 34.5 1.0
O B:MET210 4.0 33.7 1.0
CB B:LEU214 4.1 31.5 1.0
CG F:PFF508 4.2 62.4 1.0
CA B:LEU214 4.3 30.1 1.0
CG2 B:ILE213 4.4 35.2 1.0
N B:LEU214 4.5 29.5 1.0
CB B:LEU253 4.5 26.2 1.0
CB B:ILE213 4.5 29.3 1.0
CG B:LEU253 4.5 28.9 1.0
CD1 B:LEU214 4.5 24.9 1.0
N B:GLN254 4.6 32.2 1.0
CB B:GLN254 4.7 30.3 1.0
CA B:GLN254 4.8 30.1 1.0
CG B:LEU214 4.9 20.2 1.0
CD2 F:LEU506 5.0 39.3 1.0
C B:MET210 5.0 33.9 1.0
C B:ILE213 5.0 32.5 1.0

Fluorine binding site 2 out of 8 in 2c5v

Go back to Fluorine Binding Sites List in 2c5v
Fluorine binding site 2 out of 8 in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F508

b:35.1
occ:1.00
 F H:PFF508 0.0 35.1 1.0
CZ H:PFF508 1.3 33.5 1.0
CE1 H:PFF508 2.3 40.1 1.0
CE2 H:PFF508 2.4 25.7 1.0
CD1 H:LEU506 3.1 11.9 1.0
CD2 H:PFF508 3.6 35.4 1.0
CB D:LEU214 3.6 28.8 1.0
CD1 H:PFF508 3.6 36.6 1.0
CB H:LEU506 3.7 21.0 1.0
O D:MET210 3.9 33.3 1.0
CG H:LEU506 4.0 29.4 1.0
CA D:LEU214 4.0 27.7 1.0
CG H:PFF508 4.1 34.8 1.0
CG D:LEU253 4.2 24.9 1.0
CD1 D:LEU214 4.2 15.5 1.0
N D:LEU214 4.3 29.7 1.0
CB D:LEU253 4.3 27.6 1.0
CD2 D:LEU253 4.3 34.5 1.0
N D:GLN254 4.3 32.7 1.0
CG D:LEU214 4.4 24.5 1.0
CA D:GLN254 4.5 29.4 1.0
CB D:GLN254 4.6 28.6 1.0
CG2 D:ILE213 4.6 31.0 1.0
C D:LEU253 4.7 29.4 1.0
CD2 D:LEU214 4.8 24.9 1.0
C D:MET210 4.9 32.8 1.0
C D:ILE213 5.0 31.6 1.0
O H:LEU506 5.0 32.5 1.0

Fluorine binding site 3 out of 8 in 2c5v

Go back to Fluorine Binding Sites List in 2c5v
Fluorine binding site 3 out of 8 in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1297

b:75.9
occ:1.00
 F8B A:CK41297 0.0 75.9 1.0
C7B A:CK41297 1.3 80.0 1.0
F1B A:CK41297 2.2 87.5 1.0
F9B A:CK41297 2.2 92.4 1.0
C4B A:CK41297 2.3 80.6 1.0
OD2 A:ASP86 2.8 51.6 1.0
C5B A:CK41297 3.1 79.3 1.0
CB A:GLN85 3.1 38.1 1.0
C3B A:CK41297 3.2 77.7 1.0
CG A:ASP86 3.3 43.2 1.0
N A:ASP86 3.3 28.2 1.0
CA A:GLN85 3.3 37.9 1.0
CB A:ASP86 3.7 34.9 1.0
C A:GLN85 3.7 32.2 1.0
CD A:LYS89 3.9 64.1 1.0
CG A:LYS89 4.0 61.0 1.0
CB A:LYS89 4.1 45.3 1.0
OD1 A:ASP86 4.1 56.8 1.0
CA A:ASP86 4.1 28.6 1.0
C6B A:CK41297 4.3 77.5 1.0
NE2 A:GLN85 4.4 51.5 1.0
NZ A:LYS89 4.4 58.9 1.0
C2B A:CK41297 4.4 75.8 1.0
CE A:LYS89 4.5 58.6 1.0
O A:HOH2018 4.5 41.5 1.0
O A:ASP86 4.6 30.4 1.0
CG A:GLN85 4.6 37.7 1.0
N A:GLN85 4.6 39.0 1.0
O A:HIS84 4.8 42.1 1.0
C A:ASP86 4.8 27.8 1.0
C1B A:CK41297 4.9 76.3 1.0
O A:GLN85 4.9 38.3 1.0
CD A:GLN85 5.0 49.8 1.0

Fluorine binding site 4 out of 8 in 2c5v

Go back to Fluorine Binding Sites List in 2c5v
Fluorine binding site 4 out of 8 in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1297

b:87.5
occ:1.00
 F1B A:CK41297 0.0 87.5 1.0
C7B A:CK41297 1.3 80.0 1.0
F8B A:CK41297 2.2 75.9 1.0
F9B A:CK41297 2.2 92.4 1.0
C4B A:CK41297 2.3 80.6 1.0
C3B A:CK41297 2.8 77.7 1.0
NZ A:LYS89 3.4 58.9 1.0
OD2 A:ASP86 3.4 51.6 1.0
O A:HOH2018 3.6 41.5 1.0
C5B A:CK41297 3.6 79.3 1.0
O A:ILE10 3.9 47.4 1.0
CE A:LYS89 4.1 58.6 1.0
C2B A:CK41297 4.2 75.8 1.0
CD A:LYS89 4.3 64.1 1.0
O A:HOH2005 4.4 34.4 1.0
CG A:ASP86 4.4 43.2 1.0
C6B A:CK41297 4.7 77.5 1.0
C A:ILE10 4.7 47.8 1.0
CG A:LYS89 4.9 61.0 1.0
CB A:ASP86 4.9 34.9 1.0
C1B A:CK41297 5.0 76.3 1.0

Fluorine binding site 5 out of 8 in 2c5v

Go back to Fluorine Binding Sites List in 2c5v
Fluorine binding site 5 out of 8 in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1297

b:92.4
occ:1.00
 F9B A:CK41297 0.0 92.4 1.0
C7B A:CK41297 1.3 80.0 1.0
F1B A:CK41297 2.2 87.5 1.0
F8B A:CK41297 2.2 75.9 1.0
C4B A:CK41297 2.3 80.6 1.0
C5B A:CK41297 2.7 79.3 1.0
C3B A:CK41297 3.6 77.7 1.0
O A:HOH2018 3.8 41.5 1.0
CB A:GLN85 3.9 38.1 1.0
CA A:GLN85 4.0 37.9 1.0
O A:HIS84 4.0 42.1 1.0
C6B A:CK41297 4.1 77.5 1.0
NZ A:LYS89 4.7 58.9 1.0
C2B A:CK41297 4.7 75.8 1.0
OD2 A:ASP86 4.7 51.6 1.0
O A:ILE10 4.9 47.4 1.0
CG A:LYS89 4.9 61.0 1.0
C1B A:CK41297 4.9 76.3 1.0
CE A:LYS89 4.9 58.6 1.0
C A:HIS84 4.9 41.4 1.0
CD A:LYS89 4.9 64.1 1.0
N A:GLN85 5.0 39.0 1.0

Fluorine binding site 6 out of 8 in 2c5v

Go back to Fluorine Binding Sites List in 2c5v
Fluorine binding site 6 out of 8 in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1297

b:42.5
occ:1.00
 F8B C:CK41297 0.0 42.5 1.0
C7B C:CK41297 1.3 57.3 1.0
F9B C:CK41297 2.1 59.4 1.0
F1B C:CK41297 2.2 59.0 1.0
C4B C:CK41297 2.3 58.8 1.0
C5B C:CK41297 2.7 59.1 1.0
CB C:GLN85 3.3 40.5 1.0
C3B C:CK41297 3.6 51.8 1.0
CA C:GLN85 3.7 37.2 1.0
NZ C:LYS89 3.9 49.2 1.0
O C:HOH2012 3.9 27.5 1.0
OD2 C:ASP86 4.0 57.0 1.0
CD C:LYS89 4.1 66.2 1.0
O C:HIS84 4.1 40.1 1.0
CG C:LYS89 4.1 55.9 1.0
C6B C:CK41297 4.1 52.2 1.0
CE C:LYS89 4.1 59.5 1.0
N C:ASP86 4.3 26.5 1.0
NE2 C:GLN85 4.4 50.2 1.0
C C:GLN85 4.6 31.8 1.0
CG C:GLN85 4.6 39.5 1.0
CB C:LYS89 4.7 41.0 1.0
C2B C:CK41297 4.7 55.2 1.0
N C:GLN85 4.8 36.1 1.0
C C:HIS84 4.9 39.5 1.0
C1B C:CK41297 4.9 50.8 1.0

Fluorine binding site 7 out of 8 in 2c5v

Go back to Fluorine Binding Sites List in 2c5v
Fluorine binding site 7 out of 8 in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1297

b:59.0
occ:1.00
 F1B C:CK41297 0.0 59.0 1.0
C7B C:CK41297 1.3 57.3 1.0
F8B C:CK41297 2.2 42.5 1.0
F9B C:CK41297 2.2 59.4 1.0
C4B C:CK41297 2.3 58.8 1.0
OD2 C:ASP86 2.6 57.0 1.0
C3B C:CK41297 2.7 51.8 1.0
NZ C:LYS89 2.7 49.2 1.0
C5B C:CK41297 3.5 59.1 1.0
CE C:LYS89 3.6 59.5 1.0
CD C:LYS89 3.7 66.2 1.0
CG C:ASP86 3.8 45.2 1.0
C2B C:CK41297 4.1 55.2 1.0
O C:ILE10 4.1 47.9 1.0
N C:ASP86 4.2 26.5 1.0
CB C:ASP86 4.4 37.5 1.0
CG C:LYS89 4.5 55.9 1.0
C6B C:CK41297 4.6 52.2 1.0
CB C:GLN85 4.7 40.5 1.0
CA C:GLN85 4.7 37.2 1.0
OD1 C:ASP86 4.8 56.0 1.0
C1B C:CK41297 4.9 50.8 1.0
C C:GLN85 4.9 31.8 1.0
CA C:ASP86 5.0 27.8 1.0

Fluorine binding site 8 out of 8 in 2c5v

Go back to Fluorine Binding Sites List in 2c5v
Fluorine binding site 8 out of 8 in the Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1297

b:59.4
occ:1.00
 F9B C:CK41297 0.0 59.4 1.0
C7B C:CK41297 1.3 57.3 1.0
F8B C:CK41297 2.1 42.5 1.0
F1B C:CK41297 2.2 59.0 1.0
C4B C:CK41297 2.3 58.8 1.0
C5B C:CK41297 3.2 59.1 1.0
C3B C:CK41297 3.2 51.8 1.0
O C:ILE10 3.3 47.9 1.0
NZ C:LYS89 3.5 49.2 1.0
CB C:ILE10 4.1 44.1 1.0
C C:ILE10 4.1 48.3 1.0
CE C:LYS89 4.3 59.5 1.0
CA C:ILE10 4.4 42.8 1.0
C6B C:CK41297 4.4 52.2 1.0
C2B C:CK41297 4.5 55.2 1.0
OD2 C:ASP86 4.8 57.0 1.0
CG1 C:ILE10 4.9 25.6 1.0
CD C:LYS89 4.9 66.2 1.0
C1B C:CK41297 5.0 50.8 1.0
CG2 C:ILE10 5.0 52.5 1.0

Reference:

G.Kontopidis, C.Mcinnes, S.R.Pandalaneni, I.Mcnae, D.Gibson, M.Mezna, M.Thomas, G.Wood, S.Wang, M.D.Walkinshaw, P.M.Fischer. Differential Binding of Inhibitors to Active and Inactive CDK2 Provides Insights For Drug Design. Chem.Biol. V. 13 201 2006.
ISSN: ISSN 1074-5521
PubMed: 16492568
DOI: 10.1016/J.CHEMBIOL.2005.11.011
Page generated: Wed Jul 31 13:56:46 2024

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