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Fluorine in PDB 2r3i: Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor

Enzymatic activity of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor

All present enzymatic activity of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor:
2.7.11.22;

Protein crystallography data

The structure of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor, PDB code: 2r3i was solved by T.O.Fischmann, A.W.Hruza, V.M.Madison, J.S.Duca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.80 / 1.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.930, 71.710, 71.760, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 20.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor (pdb code 2r3i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor, PDB code: 2r3i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2r3i

Go back to Fluorine Binding Sites List in 2r3i
Fluorine binding site 1 out of 2 in the Crystal Structure of Cyclin-Dependent Kinase 2 with 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 Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:11.1
occ:0.60
F24 A:SCF501 0.0 11.1 0.6
C19 A:SCF501 1.0 13.6 0.4
C23 A:SCF501 1.4 10.1 0.6
C20 A:SCF501 2.1 13.7 0.4
C11 A:SCF501 2.1 13.7 0.4
C22 A:SCF501 2.4 10.8 0.6
C11 A:SCF501 2.5 9.4 0.6
C07 A:SCF501 2.6 14.0 0.4
N06 A:SCF501 2.8 13.9 0.4
N06 A:SCF501 2.9 9.2 0.6
C07 A:SCF501 2.9 9.8 0.6
NZ A:LYS33 3.2 11.3 1.0
O A:GLN131 3.3 12.2 0.6
C21 A:SCF501 3.3 13.3 0.4
C23 A:SCF501 3.4 14.0 0.4
O A:GLN131 3.5 10.8 0.4
CB A:ASN132 3.6 10.5 1.0
CA A:ASN132 3.6 10.2 1.0
C08 A:SCF501 3.7 13.8 0.4
C21 A:SCF501 3.7 11.3 0.6
C19 A:SCF501 3.7 9.9 0.6
CB A:ALA144 3.8 10.3 1.0
C22 A:SCF501 3.8 14.1 0.4
C02 A:SCF501 4.0 14.3 0.4
C02 A:SCF501 4.0 8.9 0.6
C08 A:SCF501 4.0 9.6 0.6
OD2 A:ASP145 4.2 12.8 1.0
O A:HOH1202 4.2 13.0 1.0
C A:GLN131 4.2 11.5 0.6
C A:GLN131 4.2 11.0 0.4
C20 A:SCF501 4.2 11.4 0.6
N A:ASN132 4.3 10.3 1.0
CE A:LYS33 4.5 11.3 1.0
OD1 A:ASP145 4.5 12.1 1.0
CG A:ASP145 4.5 12.7 1.0
O A:HOH1196 4.5 17.9 1.0
CD2 A:LEU134 4.5 12.3 1.0
F24 A:SCF501 4.6 14.2 0.4
C A:ASN132 4.7 10.1 1.0
C09 A:SCF501 4.7 14.2 0.4
CD1 A:LEU134 4.8 12.5 1.0
N03 A:SCF501 4.8 14.4 0.4
O A:HOH1190 4.8 14.6 1.0
C01 A:SCF501 4.9 9.5 0.6
O A:HOH1193 4.9 13.1 1.0
O A:ASN132 4.9 10.9 1.0
CG A:GLN131 4.9 23.1 0.4
N03 A:SCF501 4.9 8.1 0.6
C09 A:SCF501 4.9 10.1 0.6
CG A:LEU134 5.0 11.6 1.0
C01 A:SCF501 5.0 14.8 0.4
CG A:ASN132 5.0 9.9 1.0

Fluorine binding site 2 out of 2 in 2r3i

Go back to Fluorine Binding Sites List in 2r3i
Fluorine binding site 2 out of 2 in the Crystal Structure of Cyclin-Dependent Kinase 2 with 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 Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:14.2
occ:0.40
F24 A:SCF501 0.0 14.2 0.4
C19 A:SCF501 1.0 9.9 0.6
C23 A:SCF501 1.4 14.0 0.4
C20 A:SCF501 2.0 11.4 0.6
C11 A:SCF501 2.1 9.4 0.6
C22 A:SCF501 2.4 14.1 0.4
C11 A:SCF501 2.5 13.7 0.4
C07 A:SCF501 2.7 9.8 0.6
C08 A:SCF501 3.0 9.6 0.6
C07 A:SCF501 3.0 14.0 0.4
O A:ILE10 3.1 26.5 1.0
C08 A:SCF501 3.1 13.8 0.4
C21 A:SCF501 3.3 11.3 0.6
O A:HOH1198 3.3 26.7 1.0
C23 A:SCF501 3.3 10.1 0.6
CA A:GLY11 3.6 22.7 1.0
C A:ILE10 3.6 25.8 1.0
CB A:VAL18 3.7 14.6 1.0
CG1 A:VAL18 3.7 14.5 1.0
C21 A:SCF501 3.7 13.3 0.4
C19 A:SCF501 3.7 13.6 0.4
N06 A:SCF501 3.8 9.2 0.6
C22 A:SCF501 3.8 10.8 0.6
O A:HOH1196 3.8 17.9 1.0
CG1 A:ILE10 3.8 17.6 1.0
N A:GLY11 3.9 23.5 1.0
CG2 A:VAL18 3.9 14.6 1.0
N06 A:SCF501 4.0 13.9 0.4
C09 A:SCF501 4.2 10.1 0.6
C20 A:SCF501 4.2 13.7 0.4
C A:GLY11 4.3 21.8 1.0
C09 A:SCF501 4.3 14.2 0.4
CD1 A:ILE10 4.3 18.2 1.0
CB A:ILE10 4.5 19.3 1.0
F24 A:SCF501 4.6 11.1 0.6
CA A:ILE10 4.7 19.6 1.0
C02 A:SCF501 4.7 8.9 0.6
C14 A:SCF501 4.7 15.8 0.6
NE2 A:GLN131 4.8 16.2 0.4
N03 A:SCF501 4.9 8.1 0.6
O A:GLY11 4.9 21.0 1.0
N A:GLU12 4.9 22.4 1.0
C02 A:SCF501 4.9 14.3 0.4

Reference:

T.O.Fischmann, A.Hruza, J.S.Duca, L.Ramanathan, T.Mayhood, W.T.Windsor, H.V.Le, T.J.Guzi, M.P.Dwyer, K.Paruch, R.J.Doll, E.Lees, D.Parry, W.Seghezzi, V.Madison. Structure-Guided Discovery of Cyclin-Dependent Kinase Inhibitors. Biopolymers V. 89 372 2008.
ISSN: ISSN 0006-3525
PubMed: 17937404
DOI: 10.1002/BIP.20868
Page generated: Wed Jul 31 15:56:08 2024

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