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Bromine in PDB 9et5: CDK2-Cyclin A in Complex with Fraglite 8

Enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 8

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 8:
2.7.11.22;

Protein crystallography data

The structure of CDK2-Cyclin A in Complex with Fraglite 8, PDB code: 9et5 was solved by I.Hope, M.P.Martin, M.J.Waring, M.E.M.Noble, J.A.Endicott, N.J.Tatum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 99.13 / 2.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.979, 133.588, 147.242, 90, 90, 90
R / Rfree (%) 20 / 22.1

Bromine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 8 (pdb code 9et5). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 11 binding sites of Bromine where determined in the CDK2-Cyclin A in Complex with Fraglite 8, PDB code: 9et5:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 11 in 9et5

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Bromine binding site 1 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:58.0
occ:0.50
BR A:T5G501 0.0 58.0 0.5
C1 A:T5G501 1.2 63.3 0.5
C A:T5G501 1.8 64.6 0.5
C A:T5G501 1.9 56.6 0.5
BR A:T5G501 2.3 60.0 0.5
C2 A:T5G501 2.5 60.0 0.5
C1 A:T5G501 2.9 54.0 0.5
C5 A:T5G501 2.9 54.5 0.5
C5 A:T5G501 3.1 63.1 0.5
O A:LEU83 3.3 42.4 1.0
C3 A:T5G501 3.6 59.4 0.5
N A:LEU83 3.7 39.8 1.0
O A:HOH668 3.7 50.2 1.0
CB A:ALA31 3.8 35.3 1.0
C4 A:T5G501 3.8 59.8 0.5
CD1 A:PHE82 3.8 42.1 1.0
CD1 A:ILE10 3.9 43.6 1.0
CD1 A:LEU134 4.1 37.8 1.0
C2 A:T5G501 4.1 49.5 0.5
C4 A:T5G501 4.2 48.0 0.5
CE1 A:PHE82 4.2 42.5 1.0
C A:LEU83 4.3 40.8 1.0
CA A:PHE82 4.4 40.1 1.0
CA A:LEU83 4.4 39.0 1.0
C A:PHE82 4.5 40.1 1.0
O A:GLU81 4.6 42.4 1.0
CG A:PHE82 4.6 42.6 1.0
C3 A:T5G501 4.7 46.6 0.5
CB A:LEU83 4.7 36.5 1.0
CB A:PHE82 5.0 43.1 1.0

Bromine binding site 2 out of 11 in 9et5

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Bromine binding site 2 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:60.0
occ:0.50
BR A:T5G501 0.0 60.0 0.5
C5 A:T5G501 1.6 54.5 0.5
C A:T5G501 1.9 64.6 0.5
C A:T5G501 2.1 56.6 0.5
BR A:T5G501 2.3 58.0 0.5
O A:GLU81 2.8 42.4 1.0
C4 A:T5G501 2.8 48.0 0.5
C1 A:T5G501 2.8 63.3 0.5
C5 A:T5G501 2.9 63.1 0.5
C1 A:T5G501 3.4 54.0 0.5
CB A:ALA31 3.6 35.3 1.0
CD1 A:LEU134 3.7 37.8 1.0
N A:LEU83 3.8 39.8 1.0
C3 A:T5G501 3.9 46.6 0.5
C A:GLU81 3.9 39.8 1.0
CA A:PHE82 4.0 40.1 1.0
CG2 A:VAL64 4.1 40.2 1.0
CB A:PHE80 4.1 33.7 1.0
C2 A:T5G501 4.1 60.0 0.5
C4 A:T5G501 4.2 59.8 0.5
C2 A:T5G501 4.2 49.5 0.5
C A:PHE82 4.4 40.1 1.0
N A:PHE82 4.5 43.1 1.0
C3 A:T5G501 4.7 59.4 0.5
CB A:LEU83 4.7 36.5 1.0
CA A:LEU83 4.8 39.0 1.0
O A:LEU83 4.8 42.4 1.0
CG A:PHE80 4.8 34.1 1.0
CG A:LEU83 4.9 36.2 1.0
CA A:ALA31 5.0 40.6 1.0
C A:PHE80 5.0 36.5 1.0

Bromine binding site 3 out of 11 in 9et5

Go back to Bromine Binding Sites List in 9et5
Bromine binding site 3 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br503

b:96.7
occ:0.50
BR A:T5G503 0.0 96.7 0.5
C A:T5G503 1.9 99.4 0.5
C5 A:T5G503 2.8 96.8 0.5
C1 A:T5G503 2.9 100.3 0.5
BR A:T5G503 2.9 125.8 0.5
O A:THR198 3.0 48.1 1.0
C A:THR198 3.8 45.7 1.0
CB A:THR198 3.8 44.0 1.0
CA A:THR198 4.0 45.0 1.0
CD A:ARG200 4.1 43.4 1.0
C4 A:T5G503 4.1 97.1 0.5
C2 A:T5G503 4.1 102.1 0.5
CG A:ARG200 4.3 43.2 1.0
NE A:ARG200 4.4 43.3 1.0
C3 A:T5G503 4.6 102.0 0.5
C A:T5G503 4.7 108.5 0.5
OG1 A:THR198 4.7 50.0 1.0
CB A:ARG200 4.7 45.1 1.0
CG2 A:THR198 4.8 41.3 1.0
N A:ARG199 5.0 45.9 1.0

Bromine binding site 4 out of 11 in 9et5

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Bromine binding site 4 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br503

b:125.8
occ:0.50
BR A:T5G503 0.0 125.8 0.5
C5 A:T5G503 1.6 96.8 0.5
C A:T5G503 1.9 108.5 0.5
C A:T5G503 2.5 99.4 0.5
C4 A:T5G503 2.7 97.1 0.5
C5 A:T5G503 2.8 100.6 0.5
C1 A:T5G503 2.8 105.4 0.5
BR A:T5G503 2.9 96.7 0.5
NE A:ARG200 3.7 43.3 1.0
C1 A:T5G503 3.8 100.3 0.5
C3 A:T5G503 3.9 102.0 0.5
CG2 A:THR198 3.9 41.3 1.0
CB A:THR198 3.9 44.0 1.0
CZ A:ARG200 3.9 44.5 1.0
NH2 A:ARG200 4.0 43.8 1.0
C4 A:T5G503 4.1 96.0 0.5
C2 A:T5G503 4.1 102.6 0.5
C2 A:T5G503 4.3 102.1 0.5
CD A:ARG200 4.4 43.4 1.0
NH1 A:ARG200 4.6 43.5 1.0
C3 A:T5G503 4.6 95.0 0.5
CA A:THR198 4.7 45.0 1.0
CG A:ARG200 4.9 43.2 1.0

Bromine binding site 5 out of 11 in 9et5

Go back to Bromine Binding Sites List in 9et5
Bromine binding site 5 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br501

b:30.0
occ:0.25
BR B:T5G501 0.0 30.0 0.2
C5 B:T5G501 0.9 49.6 0.2
C4 B:T5G501 1.6 51.2 0.2
C B:T5G501 1.9 30.0 0.2
C B:T5G501 1.9 49.9 0.2
C3 B:T5G501 2.7 55.4 0.2
CD1 B:TRP217 2.8 43.2 1.0
C1 B:T5G501 2.8 30.0 0.2
C5 B:T5G501 2.8 30.0 0.2
C1 B:T5G501 2.9 50.8 0.2
CG B:TRP217 3.1 40.7 1.0
BR B:T5G501 3.1 51.2 0.2
C2 B:T5G501 3.2 54.0 0.2
NE1 B:TRP217 3.4 42.2 1.0
CB B:TRP217 3.6 40.4 1.0
CD2 B:TRP217 3.8 38.7 1.0
O B:HOH670 3.9 55.7 1.0
OE1 B:GLN254 3.9 52.2 1.0
CE2 B:TRP217 3.9 41.3 1.0
C2 B:T5G501 4.1 30.0 0.2
C4 B:T5G501 4.1 30.0 0.2
S B:T5G501 4.2 60.2 0.2
O B:T5G501 4.3 56.3 0.2
C3 B:T5G501 4.6 30.0 0.2
CD B:GLN254 4.8 50.0 1.0
CE3 B:TRP217 4.8 40.4 1.0
CA B:TRP217 4.9 42.9 1.0
CZ2 B:TRP217 5.0 41.4 1.0
O1 B:T5G501 5.0 59.6 0.2

Bromine binding site 6 out of 11 in 9et5

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Bromine binding site 6 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br501

b:43.1
occ:0.25
BR B:T5G501 0.0 43.1 0.2
BR B:T5G501 0.3 76.4 0.2
S B:T5G501 0.4 30.0 0.2
O1 B:T5G501 1.3 30.0 0.2
N B:T5G501 1.5 30.0 0.2
C3 B:T5G501 1.7 30.0 0.2
O B:T5G501 1.9 30.0 0.2
C B:T5G501 1.9 71.2 0.2
C B:T5G501 1.9 43.1 0.2
C4 B:T5G501 2.5 30.0 0.2
C5 B:T5G501 2.7 74.0 0.2
C1 B:T5G501 2.8 43.6 0.2
C5 B:T5G501 2.8 42.8 0.2
C2 B:T5G501 2.9 30.0 0.2
C1 B:T5G501 2.9 71.3 0.2
BR B:T5G501 3.4 51.2 0.2
CD2 B:LEU253 3.7 36.4 1.0
C5 B:T5G501 3.8 30.0 0.2
CG B:LEU253 3.9 37.3 1.0
C4 B:T5G501 4.0 78.2 0.2
CB B:LEU214 4.0 38.1 1.0
C1 B:T5G501 4.1 30.0 0.2
O B:HOH626 4.1 48.7 1.0
C2 B:T5G501 4.1 44.1 0.2
C4 B:T5G501 4.1 43.4 0.2
C2 B:T5G501 4.2 72.0 0.2
O B:MET210 4.2 44.9 1.0
CA B:LEU214 4.3 41.5 1.0
CB B:LEU253 4.4 36.7 1.0
C B:T5G501 4.4 30.0 0.2
N B:GLN254 4.4 41.8 1.0
N B:LEU214 4.5 40.8 1.0
CD1 B:LEU214 4.5 41.3 1.0
CB B:GLN254 4.5 43.8 1.0
C3 B:T5G501 4.6 81.5 0.2
C1 B:T5G501 4.6 50.8 0.2
C B:T5G501 4.6 49.9 0.2
C3 B:T5G501 4.6 43.7 0.2
CA B:GLN254 4.7 44.2 1.0
CG B:LEU214 4.7 39.5 1.0
CG2 B:ILE213 4.8 41.1 1.0
C B:LEU253 4.8 40.0 1.0

Bromine binding site 7 out of 11 in 9et5

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Bromine binding site 7 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br501

b:51.2
occ:0.25
BR B:T5G501 0.0 51.2 0.2
C1 B:T5G501 0.9 30.0 0.2
C2 B:T5G501 1.1 30.0 0.2
C B:T5G501 1.3 30.0 0.2
C3 B:T5G501 1.6 30.0 0.2
C5 B:T5G501 1.8 30.0 0.2
C B:T5G501 1.9 49.9 0.2
C4 B:T5G501 1.9 30.0 0.2
C1 B:T5G501 2.8 50.8 0.2
C5 B:T5G501 2.8 49.6 0.2
BR B:T5G501 3.1 30.0 0.2
BR B:T5G501 3.3 76.4 0.2
BR B:T5G501 3.4 43.1 0.2
S B:T5G501 3.4 30.0 0.2
OE1 B:GLN254 3.7 52.2 1.0
CD B:GLN254 3.8 50.0 1.0
O B:T5G501 3.9 30.0 0.2
CB B:TRP217 3.9 40.4 1.0
CG B:TRP217 4.0 40.7 1.0
CD2 B:TRP217 4.0 38.7 1.0
CG B:GLN254 4.0 44.5 1.0
CE3 B:TRP217 4.1 40.4 1.0
C2 B:T5G501 4.1 54.0 0.2
C4 B:T5G501 4.1 51.2 0.2
N B:T5G501 4.1 30.0 0.2
CA B:LEU214 4.2 41.5 1.0
O1 B:T5G501 4.2 30.0 0.2
C1 B:T5G501 4.3 43.6 0.2
CD1 B:LEU214 4.4 41.3 1.0
C B:T5G501 4.4 43.1 0.2
NE2 B:GLN254 4.4 49.2 1.0
O B:ILE213 4.5 44.7 1.0
CG2 B:ILE213 4.5 41.1 1.0
C B:T5G501 4.5 71.2 0.2
CB B:GLN254 4.5 43.8 1.0
N B:LEU214 4.6 40.8 1.0
C3 B:T5G501 4.6 55.4 0.2
C B:ILE213 4.7 43.7 1.0
CD1 B:TRP217 4.7 43.2 1.0
C5 B:T5G501 4.8 74.0 0.2
CB B:LEU214 4.8 38.1 1.0
CE2 B:TRP217 4.8 41.3 1.0
CZ3 B:TRP217 4.9 39.7 1.0

Bromine binding site 8 out of 11 in 9et5

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Bromine binding site 8 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br501

b:76.4
occ:0.25
BR B:T5G501 0.0 76.4 0.2
BR B:T5G501 0.3 43.1 0.2
S B:T5G501 0.5 30.0 0.2
O1 B:T5G501 1.1 30.0 0.2
C3 B:T5G501 1.7 30.0 0.2
C B:T5G501 1.7 43.1 0.2
N B:T5G501 1.8 30.0 0.2
O B:T5G501 1.9 30.0 0.2
C B:T5G501 1.9 71.2 0.2
C4 B:T5G501 2.4 30.0 0.2
C1 B:T5G501 2.6 43.6 0.2
C5 B:T5G501 2.8 42.8 0.2
C2 B:T5G501 2.8 30.0 0.2
C5 B:T5G501 2.8 74.0 0.2
C1 B:T5G501 2.9 71.3 0.2
BR B:T5G501 3.3 51.2 0.2
C5 B:T5G501 3.7 30.0 0.2
O B:HOH626 3.8 48.7 1.0
C2 B:T5G501 3.9 44.1 0.2
CD2 B:LEU253 3.9 36.4 1.0
C1 B:T5G501 4.0 30.0 0.2
CG B:LEU253 4.0 37.3 1.0
C4 B:T5G501 4.0 43.4 0.2
C4 B:T5G501 4.1 78.2 0.2
C2 B:T5G501 4.2 72.0 0.2
CB B:LEU214 4.2 38.1 1.0
CB B:GLN254 4.2 43.8 1.0
N B:GLN254 4.3 41.8 1.0
C B:T5G501 4.4 30.0 0.2
CB B:LEU253 4.4 36.7 1.0
C3 B:T5G501 4.5 43.7 0.2
CA B:GLN254 4.5 44.2 1.0
C B:T5G501 4.5 49.9 0.2
C1 B:T5G501 4.5 50.8 0.2
O B:MET210 4.5 44.9 1.0
CD1 B:LEU214 4.5 41.3 1.0
CA B:LEU214 4.6 41.5 1.0
C3 B:T5G501 4.6 81.5 0.2
C B:LEU253 4.7 40.0 1.0
N B:LEU214 4.7 40.8 1.0
CG B:GLN254 4.8 44.5 1.0
CG B:LEU214 4.9 39.5 1.0
O B:ARG250 5.0 47.5 1.0
CG2 B:ILE213 5.0 41.1 1.0

Bromine binding site 9 out of 11 in 9et5

Go back to Bromine Binding Sites List in 9et5
Bromine binding site 9 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:117.6
occ:1.00
BR B:T5G502 0.0 117.6 1.0
C B:T5G502 1.9 113.7 1.0
C5 B:T5G502 2.8 108.6 1.0
C1 B:T5G502 2.8 111.7 1.0
O A:LEU66 3.5 35.6 1.0
O A:LEU67 3.9 38.4 1.0
N A:ASP68 3.9 39.1 1.0
C A:LEU67 3.9 36.8 1.0
CA A:ASP68 4.0 42.8 1.0
CG A:LEU66 4.1 34.5 1.0
C4 B:T5G502 4.1 101.2 1.0
C2 B:T5G502 4.1 111.7 1.0
C A:LEU66 4.2 35.6 1.0
CD2 A:LEU66 4.3 33.2 1.0
CB A:LYS56 4.4 50.9 1.0
CE A:LYS56 4.4 60.0 1.0
C A:ASP68 4.5 43.9 1.0
CB A:LEU66 4.5 32.8 1.0
C3 B:T5G502 4.6 111.9 1.0
N A:LEU67 4.7 35.6 1.0
CA A:LEU67 4.7 35.6 1.0
N A:VAL69 4.8 40.5 1.0
CG2 A:VAL69 4.9 39.5 1.0
O A:ASP68 4.9 43.4 1.0

Bromine binding site 10 out of 11 in 9et5

Go back to Bromine Binding Sites List in 9et5
Bromine binding site 10 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of CDK2-Cyclin A in Complex with Fraglite 8 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br501

b:76.5
occ:1.00
BR C:T5G501 0.0 76.5 1.0
C C:T5G501 1.9 69.9 1.0
C1 C:T5G501 2.8 59.1 1.0
C5 C:T5G501 2.8 62.8 1.0
O C:LEU83 3.5 44.3 1.0
N C:LEU83 3.5 42.1 1.0
CB C:ALA31 3.8 35.1 1.0
CD1 C:PHE82 3.9 43.5 1.0
CA C:PHE82 4.1 40.8 1.0
O C:HOH652 4.1 53.8 1.0
C2 C:T5G501 4.1 63.5 1.0
CD1 C:ILE10 4.1 53.7 1.0
C4 C:T5G501 4.1 64.1 1.0
O C:GLU81 4.2 42.9 1.0
CD1 C:LEU134 4.3 44.1 1.0
C C:PHE82 4.3 40.5 1.0
C C:LEU83 4.3 45.8 1.0
CA C:LEU83 4.3 42.9 1.0
CE1 C:PHE82 4.4 43.9 1.0
C3 C:T5G501 4.6 66.9 1.0
CG C:PHE82 4.6 44.1 1.0
CB C:LEU83 4.7 42.5 1.0
CB C:PHE82 4.8 42.7 1.0

Reference:

I.Hope, M.P.Martin, M.J.Waring, M.E.M.Noble, J.A.Endicott, N.J.Tatum. Crystallographic Fragment Screening of CDK2-Cyclin A: Fraglites Map Sites of Protein-Protein Interaction To Be Published.
Page generated: Mon Jul 7 12:54:03 2025

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