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Fluorine in PDB 7sa0: Crystal Structure of CDK2 Liganded with Compound EF4195

Enzymatic activity of Crystal Structure of CDK2 Liganded with Compound EF4195

All present enzymatic activity of Crystal Structure of CDK2 Liganded with Compound EF4195:
2.7.11.22;

Protein crystallography data

The structure of Crystal Structure of CDK2 Liganded with Compound EF4195, PDB code: 7sa0 was solved by L.Sun, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.15 / 1.59
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.034, 72.156, 72.517, 90, 90, 90
R / Rfree (%) 19.5 / 21.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of CDK2 Liganded with Compound EF4195 (pdb code 7sa0). 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 CDK2 Liganded with Compound EF4195, PDB code: 7sa0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7sa0

Go back to Fluorine Binding Sites List in 7sa0
Fluorine binding site 1 out of 6 in the Crystal Structure of CDK2 Liganded with Compound EF4195


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 CDK2 Liganded with Compound EF4195 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:37.4
occ:1.00
F01 A:8KQ305 0.0 37.4 1.0
C02 A:8KQ305 1.4 38.7 1.0
F26 A:8KQ305 2.2 37.5 1.0
F27 A:8KQ305 2.2 37.4 1.0
C03 A:8KQ305 2.3 26.7 1.0
HE3 A:LYS33 2.4 50.9 1.0
H251 A:8KQ305 2.9 35.6 1.0
C25 A:8KQ305 2.9 29.7 1.0
HB2 A:LYS33 3.2 42.1 1.0
HE2 A:PHE80 3.2 39.0 1.0
HG21 A:VAL18 3.2 36.8 1.0
HD2 A:PHE80 3.2 34.6 1.0
HG11 A:VAL18 3.3 38.1 1.0
CE A:LYS33 3.3 42.4 1.0
C04 A:8KQ305 3.4 31.2 1.0
CE2 A:PHE80 3.4 32.5 1.0
CD2 A:PHE80 3.4 28.9 1.0
HG22 A:VAL18 3.5 36.8 1.0
HE2 A:LYS33 3.6 50.9 1.0
H041 A:8KQ305 3.6 37.4 1.0
HG13 A:VAL18 3.7 38.1 1.0
HZ1 A:LYS33 3.7 48.4 1.0
CG2 A:VAL18 3.8 30.7 1.0
CG1 A:VAL18 3.9 31.7 1.0
NZ A:LYS33 4.1 40.3 1.0
CB A:LYS33 4.1 35.1 1.0
O A:HOH410 4.1 32.3 1.0
C21 A:8KQ305 4.2 27.1 1.0
HD2 A:LYS33 4.3 47.4 1.0
CD A:LYS33 4.3 39.5 1.0
CZ A:PHE80 4.4 25.8 1.0
HB1 A:ALA31 4.4 31.0 1.0
CG A:PHE80 4.4 25.7 1.0
HZ2 A:LYS33 4.5 48.4 1.0
HB3 A:LYS33 4.5 42.1 1.0
CB A:VAL18 4.5 31.9 1.0
HG3 A:LYS33 4.5 43.4 1.0
C05 A:8KQ305 4.5 34.9 1.0
CG A:LYS33 4.6 36.1 1.0
HG23 A:VAL18 4.6 36.8 1.0
HA A:ASP145 4.6 26.9 1.0
H A:ASP145 4.6 28.4 1.0
HB2 A:PHE80 4.6 32.5 1.0
HZ A:PHE80 4.7 30.9 1.0
HG12 A:VAL18 4.7 38.1 1.0
HB2 A:ASP145 4.7 28.6 1.0
HZ3 A:LYS33 4.8 48.4 1.0
HB3 A:ALA31 4.8 31.0 1.0
C06 A:8KQ305 4.9 28.9 1.0
HB1 A:ALA144 5.0 26.3 1.0

Fluorine binding site 2 out of 6 in 7sa0

Go back to Fluorine Binding Sites List in 7sa0
Fluorine binding site 2 out of 6 in the Crystal Structure of CDK2 Liganded with Compound EF4195


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 CDK2 Liganded with Compound EF4195 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:37.5
occ:1.00
F26 A:8KQ305 0.0 37.5 1.0
C02 A:8KQ305 1.4 38.7 1.0
F01 A:8KQ305 2.2 37.4 1.0
F27 A:8KQ305 2.3 37.4 1.0
C03 A:8KQ305 2.4 26.7 1.0
O A:HOH410 2.5 32.3 1.0
H251 A:8KQ305 2.6 35.6 1.0
H A:ASP145 2.6 28.4 1.0
C25 A:8KQ305 2.8 29.7 1.0
HB1 A:ALA144 2.8 26.3 1.0
N A:ASP145 3.2 23.7 1.0
HB2 A:ASP145 3.3 28.6 1.0
HA A:ASP145 3.3 26.9 1.0
C04 A:8KQ305 3.5 31.2 1.0
HE3 A:LYS33 3.6 50.9 1.0
CA A:ASP145 3.7 22.4 1.0
CB A:ALA144 3.7 21.9 1.0
HZ1 A:LYS33 3.7 48.4 1.0
H041 A:8KQ305 3.8 37.4 1.0
HB3 A:ALA144 3.8 26.3 1.0
CB A:ASP145 4.0 23.8 1.0
CE2 A:PHE80 4.0 32.5 1.0
CD2 A:PHE80 4.1 28.9 1.0
HG11 A:VAL64 4.1 32.5 1.0
C21 A:8KQ305 4.1 27.1 1.0
HE2 A:PHE80 4.2 39.0 1.0
C A:ALA144 4.2 26.8 1.0
HB3 A:ASN132 4.3 42.5 1.0
HD2 A:PHE80 4.3 34.6 1.0
CZ A:PHE80 4.4 25.8 1.0
HB2 A:ALA144 4.4 26.3 1.0
CA A:ALA144 4.4 22.2 1.0
NZ A:LYS33 4.4 40.3 1.0
CE A:LYS33 4.4 42.4 1.0
HA A:ALA144 4.4 26.6 1.0
O23 A:8KQ306 4.4 28.0 1.0
HD11 A:LEU134 4.5 32.2 1.0
CG A:PHE80 4.5 25.7 1.0
OD2 A:ASP145 4.6 34.5 1.0
C05 A:8KQ305 4.6 34.9 1.0
O24 A:8KQ306 4.7 32.6 1.0
HZ2 A:LYS33 4.7 48.4 1.0
HZ A:PHE80 4.7 30.9 1.0
CG A:ASP145 4.7 36.6 1.0
HB3 A:ASP145 4.8 28.6 1.0
HG21 A:VAL18 4.8 36.8 1.0
CE1 A:PHE80 4.8 26.7 1.0
HG21 A:VAL64 4.8 31.0 1.0
O23 A:8KQ305 4.8 29.7 1.0
HE2 A:LYS33 4.8 50.9 1.0
CD1 A:PHE80 4.8 24.9 1.0
C06 A:8KQ305 4.9 28.9 1.0
HG11 A:VAL18 4.9 38.1 1.0
C22 A:8KQ306 5.0 32.4 1.0

Fluorine binding site 3 out of 6 in 7sa0

Go back to Fluorine Binding Sites List in 7sa0
Fluorine binding site 3 out of 6 in the Crystal Structure of CDK2 Liganded with Compound EF4195


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 CDK2 Liganded with Compound EF4195 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:37.4
occ:1.00
F27 A:8KQ305 0.0 37.4 1.0
C02 A:8KQ305 1.4 38.7 1.0
F01 A:8KQ305 2.2 37.4 1.0
F26 A:8KQ305 2.3 37.5 1.0
C03 A:8KQ305 2.3 26.7 1.0
H041 A:8KQ305 2.3 37.4 1.0
C04 A:8KQ305 2.7 31.2 1.0
HB2 A:ASP145 2.8 28.6 1.0
HE3 A:LYS33 2.9 50.9 1.0
HZ1 A:LYS33 2.9 48.4 1.0
HG21 A:VAL18 3.0 36.8 1.0
OD2 A:ASP145 3.3 34.5 1.0
HA A:ASP145 3.4 26.9 1.0
HE2 A:LYS33 3.4 50.9 1.0
CB A:ASP145 3.4 23.8 1.0
CE A:LYS33 3.5 42.4 1.0
CG A:ASP145 3.5 36.6 1.0
NZ A:LYS33 3.6 40.3 1.0
C25 A:8KQ305 3.6 29.7 1.0
CA A:ASP145 3.8 22.4 1.0
HB3 A:ASN132 3.8 42.5 1.0
CG2 A:VAL18 3.9 30.7 1.0
HD21 A:ASN132 3.9 52.8 1.0
H A:ASP145 3.9 28.4 1.0
H251 A:8KQ305 4.0 35.6 1.0
HG11 A:VAL18 4.0 38.1 1.0
ND2 A:ASN132 4.0 44.0 1.0
HZ3 A:LYS33 4.0 48.4 1.0
HG22 A:VAL18 4.0 36.8 1.0
C05 A:8KQ305 4.1 34.9 1.0
N A:ASP145 4.2 23.7 1.0
HZ2 A:LYS33 4.2 48.4 1.0
HD22 A:ASN132 4.3 52.8 1.0
CG A:ASN132 4.3 44.3 1.0
HB3 A:ASP145 4.3 28.6 1.0
HG23 A:VAL18 4.3 36.8 1.0
OD1 A:ASP145 4.3 37.0 1.0
O A:HOH410 4.4 32.3 1.0
CB A:ASN132 4.5 35.5 1.0
HB1 A:ALA144 4.6 26.3 1.0
HB2 A:ASN132 4.7 42.5 1.0
H051 A:8KQ305 4.7 41.8 1.0
C21 A:8KQ305 4.7 27.1 1.0
CG1 A:VAL18 4.8 31.7 1.0
HB2 A:LYS33 4.8 42.1 1.0
CB A:VAL18 4.9 31.9 1.0
CD A:LYS33 4.9 39.5 1.0
C06 A:8KQ305 4.9 28.9 1.0
OD1 A:ASN132 5.0 35.7 1.0
HG13 A:VAL18 5.0 38.1 1.0
HE2 A:PHE80 5.0 39.0 1.0

Fluorine binding site 4 out of 6 in 7sa0

Go back to Fluorine Binding Sites List in 7sa0
Fluorine binding site 4 out of 6 in the Crystal Structure of CDK2 Liganded with Compound EF4195


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 CDK2 Liganded with Compound EF4195 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:45.2
occ:1.00
F01 A:8KQ306 0.0 45.2 1.0
C02 A:8KQ306 1.4 39.1 1.0
F26 A:8KQ306 2.2 34.7 1.0
F27 A:8KQ306 2.2 39.0 1.0
C03 A:8KQ306 2.4 33.3 1.0
H251 A:8KQ306 2.4 34.3 1.0
C25 A:8KQ306 2.8 28.6 1.0
HB2 A:ALA149 2.9 59.0 1.0
HA A:ALA149 3.1 52.8 1.0
HE1 A:TYR15 3.4 55.0 1.0
HD1 A:TYR15 3.5 68.3 1.0
HD13 A:ILE35 3.5 56.1 1.0
N A:ALA149 3.5 39.6 1.0
H A:ALA149 3.5 47.5 1.0
CA A:ALA149 3.5 44.0 1.0
CB A:ALA149 3.6 49.2 1.0
HD11 A:LEU78 3.6 38.1 1.0
C04 A:8KQ306 3.7 34.0 1.0
CE1 A:TYR15 3.8 45.9 1.0
CD1 A:TYR15 3.9 56.9 1.0
HD11 A:ILE35 3.9 56.1 1.0
HB2 A:LEU148 4.0 39.0 1.0
H041 A:8KQ306 4.0 40.8 1.0
HG21 A:VAL154 4.0 56.1 1.0
CD1 A:ILE35 4.0 46.8 1.0
HB1 A:ALA149 4.1 59.0 1.0
C A:LEU148 4.1 33.8 1.0
C21 A:8KQ306 4.1 31.1 1.0
HD12 A:ILE35 4.2 56.1 1.0
H A:LEU148 4.2 39.4 1.0
HB3 A:ALA149 4.4 59.0 1.0
HG11 A:VAL154 4.4 67.3 1.0
CD1 A:LEU78 4.4 31.8 1.0
HD12 A:LEU78 4.6 38.1 1.0
HD13 A:ILE52 4.6 72.0 1.0
HB3 A:LEU148 4.6 39.0 1.0
CB A:LEU148 4.6 32.5 1.0
O A:LEU148 4.6 36.2 1.0
HD13 A:LEU78 4.7 38.1 1.0
CA A:LEU148 4.7 31.4 1.0
HD11 A:ILE52 4.7 72.0 1.0
HD23 A:LEU76 4.7 62.7 1.0
HB A:VAL154 4.8 64.2 1.0
N A:LEU148 4.8 32.9 1.0
HD22 A:LEU76 4.8 62.7 1.0
C05 A:8KQ306 4.8 29.9 1.0
HD2 A:PHE152 4.8 62.7 1.0
CZ A:TYR15 4.8 50.9 1.0
O24 A:8KQ306 4.9 32.6 1.0
CG2 A:VAL154 4.9 46.8 1.0
CG A:TYR15 4.9 59.3 1.0
C06 A:8KQ306 5.0 30.0 1.0

Fluorine binding site 5 out of 6 in 7sa0

Go back to Fluorine Binding Sites List in 7sa0
Fluorine binding site 5 out of 6 in the Crystal Structure of CDK2 Liganded with Compound EF4195


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 CDK2 Liganded with Compound EF4195 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:34.7
occ:1.00
F26 A:8KQ306 0.0 34.7 1.0
C02 A:8KQ306 1.3 39.1 1.0
F27 A:8KQ306 2.1 39.0 1.0
F01 A:8KQ306 2.2 45.2 1.0
C03 A:8KQ306 2.3 33.3 1.0
HD13 A:ILE52 2.5 72.0 1.0
HD11 A:LEU78 2.6 38.1 1.0
HD11 A:ILE52 3.0 72.0 1.0
C04 A:8KQ306 3.1 34.0 1.0
H041 A:8KQ306 3.1 40.8 1.0
CD1 A:ILE52 3.2 60.0 1.0
C25 A:8KQ306 3.2 28.6 1.0
HD21 A:LEU76 3.3 62.7 1.0
H251 A:8KQ306 3.4 34.3 1.0
HD23 A:LEU76 3.4 62.7 1.0
HG21 A:VAL154 3.5 56.1 1.0
CD1 A:LEU78 3.5 31.8 1.0
HD22 A:LEU76 3.6 62.7 1.0
CD2 A:LEU76 3.6 52.2 1.0
HD21 A:LEU78 3.6 49.2 1.0
HG12 A:ILE52 3.6 58.4 1.0
HD13 A:LEU78 3.7 38.1 1.0
HD12 A:ILE35 3.9 56.1 1.0
HD12 A:ILE52 3.9 72.0 1.0
CG1 A:ILE52 4.0 48.6 1.0
HD11 A:ILE35 4.0 56.1 1.0
HD12 A:LEU78 4.1 38.1 1.0
HG21 A:ILE52 4.1 56.6 1.0
HD13 A:ILE35 4.1 56.1 1.0
HD2 A:PHE152 4.2 62.7 1.0
CD1 A:ILE35 4.2 46.8 1.0
HA A:ALA149 4.3 52.8 1.0
HG23 A:ILE52 4.3 56.6 1.0
C05 A:8KQ306 4.3 29.9 1.0
CD2 A:LEU78 4.4 41.0 1.0
C21 A:8KQ306 4.4 31.1 1.0
CG A:LEU78 4.4 32.2 1.0
HG11 A:VAL154 4.4 67.3 1.0
CG2 A:VAL154 4.5 46.8 1.0
HG A:LEU78 4.5 38.7 1.0
CG2 A:ILE52 4.6 47.1 1.0
HD22 A:LEU78 4.7 49.2 1.0
HG13 A:ILE52 4.7 58.4 1.0
HB2 A:ALA149 4.8 59.0 1.0
HG23 A:VAL154 4.8 56.1 1.0
HG22 A:VAL154 4.8 56.1 1.0
C06 A:8KQ306 4.9 30.0 1.0
CB A:ILE52 5.0 46.3 1.0

Fluorine binding site 6 out of 6 in 7sa0

Go back to Fluorine Binding Sites List in 7sa0
Fluorine binding site 6 out of 6 in the Crystal Structure of CDK2 Liganded with Compound EF4195


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 CDK2 Liganded with Compound EF4195 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:39.0
occ:1.00
F27 A:8KQ306 0.0 39.0 1.0
C02 A:8KQ306 1.4 39.1 1.0
F26 A:8KQ306 2.1 34.7 1.0
F01 A:8KQ306 2.2 45.2 1.0
C03 A:8KQ306 2.4 33.3 1.0
HD2 A:PHE152 2.6 62.7 1.0
H041 A:8KQ306 2.6 40.8 1.0
HA A:ALA149 2.8 52.8 1.0
C04 A:8KQ306 2.9 34.0 1.0
HD11 A:ILE52 3.2 72.0 1.0
HG21 A:VAL154 3.3 56.1 1.0
HB3 A:LEU148 3.4 39.0 1.0
CD2 A:PHE152 3.4 52.3 1.0
HG12 A:ILE52 3.5 58.4 1.0
HD13 A:ILE52 3.5 72.0 1.0
O A:LEU148 3.5 36.2 1.0
HB2 A:PHE152 3.5 58.8 1.0
C A:LEU148 3.6 33.8 1.0
HB2 A:LEU148 3.6 39.0 1.0
CA A:ALA149 3.6 44.0 1.0
N A:ALA149 3.6 39.6 1.0
C25 A:8KQ306 3.6 28.6 1.0
CD1 A:ILE52 3.7 60.0 1.0
CB A:LEU148 3.9 32.5 1.0
H251 A:8KQ306 4.0 34.3 1.0
HG23 A:VAL154 4.0 56.1 1.0
HE2 A:PHE152 4.0 61.5 1.0
CG2 A:VAL154 4.1 46.8 1.0
CG1 A:ILE52 4.1 48.6 1.0
H A:ALA149 4.1 47.5 1.0
HB2 A:ALA149 4.2 59.0 1.0
CE2 A:PHE152 4.2 51.2 1.0
C05 A:8KQ306 4.3 29.9 1.0
CG A:PHE152 4.3 45.4 1.0
CB A:PHE152 4.3 49.0 1.0
CA A:LEU148 4.3 31.4 1.0
HG13 A:ILE52 4.4 58.4 1.0
HB A:VAL154 4.4 64.2 1.0
CB A:ALA149 4.4 49.2 1.0
HD11 A:LEU78 4.6 38.1 1.0
HD12 A:ILE52 4.6 72.0 1.0
HB3 A:PHE152 4.7 58.8 1.0
H A:LEU148 4.7 39.4 1.0
C A:ALA149 4.7 43.1 1.0
HB1 A:ALA149 4.7 59.0 1.0
HG22 A:VAL154 4.8 56.1 1.0
HG11 A:VAL154 4.8 67.3 1.0
C21 A:8KQ306 4.8 31.1 1.0
CB A:VAL154 4.8 53.5 1.0
O A:ALA149 4.8 48.4 1.0
H A:PHE152 4.9 58.8 1.0
H051 A:8KQ306 4.9 35.9 1.0
HE1 A:TYR15 5.0 55.0 1.0
HD13 A:LEU148 5.0 40.4 1.0

Reference:

L.Sun, E.Schonbrunn. Development of Selective Allosteric Inhibitors of Cyclin-Dependent Kinase 2 (CDK2) To Be Published.
Page generated: Wed Jul 16 00:05:03 2025

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