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Chlorine in PDB 2r3f: 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: 2r3f 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) 28.00 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.160, 71.450, 72.160, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 23.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor (pdb code 2r3f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor, PDB code: 2r3f:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 2r3f

Go back to Chlorine Binding Sites List in 2r3f
Chlorine binding site 1 out of 4 in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl501

b:26.2
occ:0.70
 CL24 A:SC8501 0.0 26.2 0.7
C19 A:SC8501 1.4 53.2 0.3
C23 A:SC8501 1.7 22.4 0.7
C20 A:SC8501 2.2 76.7 0.3
C11 A:SC8501 2.5 16.7 0.3
C22 A:SC8501 2.7 19.9 0.7
C11 A:SC8501 2.7 19.3 0.7
CL25 A:SC8501 3.1 26.0 0.7
C07 A:SC8501 3.1 20.4 1.0
C08 A:SC8501 3.2 21.1 1.0
C21 A:SC8501 3.5 18.1 0.3
C23 A:SC8501 3.7 22.7 0.3
O A:ILE10 3.8 32.4 1.0
CG1 A:ILE10 3.8 28.3 1.0
CB A:VAL18 3.8 21.8 1.0
CA A:GLY11 3.8 26.1 1.0
CG1 A:VAL18 3.8 22.3 1.0
C A:ILE10 3.9 30.5 1.0
O A:HOH1214 3.9 48.0 1.0
N A:GLY11 3.9 26.5 1.0
C21 A:SC8501 4.0 22.2 0.7
C19 A:SC8501 4.0 24.6 0.7
O A:HOH1137 4.0 24.3 1.0
CD1 A:ILE10 4.1 29.4 1.0
CG2 A:VAL18 4.1 20.7 1.0
N06 A:SC8501 4.1 22.3 1.0
C22 A:SC8501 4.1 22.6 0.3
C09 A:SC8501 4.4 24.3 1.0
CB A:ILE10 4.4 28.9 1.0
C20 A:SC8501 4.5 24.0 0.7
C14 A:SC8501 4.5 29.1 1.0
C A:GLY11 4.6 28.0 1.0
O A:HOH1210 4.7 46.3 1.0
CA A:ILE10 4.8 26.8 1.0
C15 A:SC8501 4.9 29.8 1.0
C02 A:SC8501 5.0 21.7 1.0

Chlorine binding site 2 out of 4 in 2r3f

Go back to Chlorine Binding Sites List in 2r3f
Chlorine binding site 2 out of 4 in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl501

b:27.2
occ:0.30
 CL24 A:SC8501 0.0 27.2 0.3
C19 A:SC8501 1.4 24.6 0.7
C23 A:SC8501 1.7 22.7 0.3
C20 A:SC8501 2.2 24.0 0.7
C11 A:SC8501 2.5 19.3 0.7
C11 A:SC8501 2.7 16.7 0.3
C22 A:SC8501 2.7 22.6 0.3
N06 A:SC8501 3.0 22.3 1.0
C07 A:SC8501 3.0 20.4 1.0
CL25 A:SC8501 3.1 33.4 0.3
NZ A:LYS33 3.3 21.4 1.0
CB A:ASN132 3.4 19.6 1.0
CB A:ALA144 3.4 17.3 1.0
C21 A:SC8501 3.6 22.2 0.7
CA A:ASN132 3.6 18.7 1.0
O A:GLN131 3.7 22.4 1.0
C23 A:SC8501 3.8 22.4 0.7
OD2 A:ASP145 3.9 24.8 1.0
C19 A:SC8501 4.0 53.2 0.3
C21 A:SC8501 4.0 18.1 0.3
C02 A:SC8501 4.1 21.7 1.0
C08 A:SC8501 4.1 21.1 1.0
C22 A:SC8501 4.1 19.9 0.7
CG A:ASP145 4.2 20.6 1.0
OD1 A:ASP145 4.3 19.8 1.0
C A:GLN131 4.4 21.9 1.0
O A:HOH1217 4.4 25.0 1.0
N A:ASN132 4.5 18.0 1.0
C20 A:SC8501 4.5 76.7 0.3
CD2 A:LEU134 4.5 19.0 1.0
C A:ASN132 4.6 19.1 1.0
CE A:LYS33 4.6 22.2 1.0
CD1 A:LEU134 4.7 22.5 1.0
O A:HOH1137 4.7 24.3 1.0
O A:HOH1208 4.8 23.9 1.0
O A:ASN132 4.8 19.8 1.0
CA A:ALA144 4.8 16.0 1.0
CG A:LEU134 4.8 20.3 1.0
O A:HOH1050 4.8 21.6 1.0
CG A:ASN132 4.9 19.4 1.0
C A:ALA144 4.9 18.5 1.0
C01 A:SC8501 5.0 23.7 1.0
N03 A:SC8501 5.0 20.7 1.0
C09 A:SC8501 5.0 24.3 1.0

Chlorine binding site 3 out of 4 in 2r3f

Go back to Chlorine Binding Sites List in 2r3f
Chlorine binding site 3 out of 4 in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:26.0
occ:0.70
 CL25 A:SC8501 0.0 26.0 0.7
C20 A:SC8501 1.5 76.7 0.3
C22 A:SC8501 1.7 19.9 0.7
C21 A:SC8501 2.1 18.1 0.3
C21 A:SC8501 2.7 22.2 0.7
C23 A:SC8501 2.7 22.4 0.7
C19 A:SC8501 2.8 53.2 0.3
CL24 A:SC8501 3.1 26.2 0.7
O A:HOH1214 3.2 48.0 1.0
OE1 A:GLN131 3.2 39.9 1.0
C22 A:SC8501 3.4 22.6 0.3
N A:GLU12 3.4 25.6 1.0
O A:HOH1209 3.5 36.2 1.0
CA A:GLY11 3.6 26.1 1.0
C A:GLU12 3.6 27.2 1.0
O A:GLU12 3.7 28.3 1.0
C A:GLY11 3.7 28.0 1.0
N A:GLY13 3.8 22.4 1.0
C11 A:SC8501 3.9 16.7 0.3
C20 A:SC8501 4.0 24.0 0.7
CA A:GLY13 4.0 22.3 1.0
C11 A:SC8501 4.0 19.3 0.7
CD A:GLN131 4.1 46.3 1.0
O A:HOH1223 4.1 39.2 1.0
C23 A:SC8501 4.2 22.7 0.3
CA A:GLU12 4.2 24.4 1.0
O A:HOH1224 4.3 46.5 1.0
C19 A:SC8501 4.5 24.6 0.7
CG2 A:VAL18 4.6 20.7 1.0
CG A:GLN131 4.6 37.2 1.0
CL25 A:SC8501 4.6 33.4 0.3
O A:GLY11 4.6 25.9 1.0
N A:GLY11 4.7 26.5 1.0
O A:HOH1205 4.8 29.7 1.0
O A:HOH1137 4.8 24.3 1.0
O A:ILE10 4.9 32.4 1.0

Chlorine binding site 4 out of 4 in 2r3f

Go back to Chlorine Binding Sites List in 2r3f
Chlorine binding site 4 out of 4 in the Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Cyclin-Dependent Kinase 2 with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:33.4
occ:0.30
 CL25 A:SC8501 0.0 33.4 0.3
C20 A:SC8501 1.5 24.0 0.7
C22 A:SC8501 1.7 22.6 0.3
C21 A:SC8501 2.0 22.2 0.7
O A:HOH1205 2.5 29.7 1.0
C21 A:SC8501 2.7 18.1 0.3
C23 A:SC8501 2.7 22.7 0.3
C19 A:SC8501 2.7 24.6 0.7
O A:HOH1208 2.9 23.9 1.0
CL24 A:SC8501 3.1 27.2 0.3
C22 A:SC8501 3.4 19.9 0.7
O A:HOH1224 3.6 46.5 1.0
CB A:ASN132 3.7 19.6 1.0
O A:HOH1217 3.9 25.0 1.0
C11 A:SC8501 3.9 19.3 0.7
CG A:GLN131 3.9 37.2 1.0
OD2 A:ASP145 3.9 24.8 1.0
C20 A:SC8501 3.9 76.7 0.3
C11 A:SC8501 4.0 16.7 0.3
O A:GLN131 4.0 22.4 1.0
CD A:GLN131 4.1 46.3 1.0
C23 A:SC8501 4.1 22.4 0.7
C A:GLN131 4.2 21.9 1.0
ND2 A:ASN132 4.2 18.3 1.0
NE2 A:GLN131 4.3 35.1 1.0
CA A:ASN132 4.3 18.7 1.0
N A:ASN132 4.3 18.0 1.0
CB A:GLN131 4.3 22.4 1.0
CG A:ASN132 4.4 19.4 1.0
CE A:LYS129 4.5 24.8 1.0
C19 A:SC8501 4.5 53.2 0.3
OE1 A:GLN131 4.6 39.9 1.0
CL25 A:SC8501 4.6 26.0 0.7
CG A:ASP145 4.9 20.6 1.0
CA A:GLN131 4.9 19.8 1.0
NZ A:LYS33 5.0 21.4 1.0

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: Sat Jul 20 11:03:11 2024

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