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Bromine in PDB 9esl: CDK2-Cyclin A in Complex with Fraglite 29

Enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 29

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 29:
2.7.11.22;

Protein crystallography data

The structure of CDK2-Cyclin A in Complex with Fraglite 29, PDB code: 9esl 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) 99.57 / 2.39
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.132, 134.211, 147.853, 90, 90, 90
R / Rfree (%) 21.7 / 22

Bromine Binding Sites:

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 29 (pdb code 9esl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 9 binding sites of Bromine where determined in the CDK2-Cyclin A in Complex with Fraglite 29, PDB code: 9esl:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Bromine binding site 1 out of 9 in 9esl

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Bromine binding site 1 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 29


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 29 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br301

b:81.0
occ:1.00
 BR1 A:V3U301 0.0 81.0 1.0
C6 A:V3U301 1.9 89.8 1.0
O A:GLU81 2.6 42.8 1.0
C7 A:V3U301 2.8 78.4 1.0
C5 A:V3U301 2.9 73.4 1.0
CB A:ALA31 3.5 44.0 1.0
C A:GLU81 3.8 46.0 1.0
N A:LEU83 3.8 47.7 1.0
CB A:PHE80 3.9 46.1 1.0
CG2 A:VAL64 3.9 48.7 1.0
CD1 A:LEU134 4.0 47.7 1.0
CA A:PHE82 4.0 49.0 1.0
C4 A:V3U301 4.1 79.1 1.0
C8 A:V3U301 4.1 79.3 1.0
CD1 A:LEU83 4.2 58.0 1.0
C A:PHE82 4.3 46.8 1.0
N A:PHE82 4.4 50.7 1.0
CB A:LEU83 4.6 52.1 1.0
N1 A:V3U301 4.6 88.6 1.0
CG A:PHE80 4.6 44.3 1.0
CA A:LEU83 4.8 51.0 1.0
C A:PHE80 4.8 46.9 1.0
N A:GLU81 4.8 45.0 1.0
CA A:ALA31 4.9 47.9 1.0
O A:LEU83 4.9 53.2 1.0
CA A:GLU81 4.9 45.8 1.0
CG A:GLU81 5.0 53.0 1.0
N A:ALA31 5.0 47.1 1.0

Bromine binding site 2 out of 9 in 9esl

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Bromine binding site 2 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 29


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 29 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br302

b:108.8
occ:1.00
 BR1 A:V3U302 0.0 108.8 1.0
C6 A:V3U302 1.9 119.4 1.0
C7 A:V3U302 2.8 120.4 1.0
C5 A:V3U302 2.9 95.9 1.0
O A:HOH500 3.7 48.9 1.0
CG2 A:ILE209 4.0 54.5 1.0
C4 A:V3U302 4.2 98.4 1.0
C8 A:V3U302 4.2 112.3 1.0
N1 A:V3U302 4.7 107.0 1.0
CB A:ILE209 4.7 50.7 1.0

Bromine binding site 3 out of 9 in 9esl

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Bromine binding site 3 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 29


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 29 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br303

b:198.9
occ:1.00
 BR1 A:V3U303 0.0 198.9 1.0
C6 A:V3U303 1.9 162.1 1.0
CE A:LYS6 2.7 161.5 1.0
CG A:LYS6 2.8 109.0 1.0
C5 A:V3U303 2.8 148.7 1.0
C7 A:V3U303 2.9 151.3 1.0
CD A:LYS6 3.1 135.7 1.0
CD1 A:LEU32 3.6 54.5 1.0
CD1 A:TYR19 4.0 89.5 1.0
CG A:TYR19 4.0 81.8 1.0
NZ A:LYS6 4.0 177.2 1.0
C4 A:V3U303 4.1 145.5 1.0
CB A:TYR19 4.2 69.8 1.0
C8 A:V3U303 4.2 143.2 1.0
CB A:LYS6 4.2 87.6 1.0
O A:HOH437 4.3 73.6 1.0
CB A:LEU32 4.5 53.6 1.0
CE1 A:TYR19 4.6 96.8 1.0
CE1 A:TYR77 4.6 67.1 1.0
CG A:LEU32 4.7 55.4 1.0
N1 A:V3U303 4.7 145.8 1.0
CD2 A:TYR19 4.7 91.0 1.0
CA A:LYS6 4.9 75.4 1.0

Bromine binding site 4 out of 9 in 9esl

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Bromine binding site 4 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 29


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 29 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br701

b:137.7
occ:0.50
 BR1 B:V3U701 0.0 137.7 0.5
C6 B:V3U701 1.9 113.3 0.5
C7 B:V3U701 2.8 112.7 0.5
C5 B:V3U701 2.8 107.0 0.5
O B:HOH914 3.0 68.1 1.0
C7 B:V3U701 3.5 112.7 0.5
NE2 B:GLN254 3.9 61.6 1.0
BR1 B:V3U701 4.0 137.7 0.5
C6 B:V3U701 4.1 113.3 0.5
C4 B:V3U701 4.1 106.5 0.5
C8 B:V3U701 4.2 109.8 0.5
O B:HOH845 4.3 55.6 1.0
CD B:GLN254 4.3 57.1 1.0
OE1 B:GLN254 4.4 62.5 1.0
C8 B:V3U701 4.5 109.8 0.5
O B:HOH883 4.5 64.1 1.0
N1 B:V3U701 4.6 112.0 0.5
O2 B:V3U701 4.7 110.5 0.5

Bromine binding site 5 out of 9 in 9esl

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Bromine binding site 5 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 29


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 29 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br701

b:137.7
occ:0.50
 BR1 B:V3U701 0.0 137.7 0.5
C6 B:V3U701 1.9 113.3 0.5
C7 B:V3U701 2.8 112.7 0.5
C5 B:V3U701 2.8 107.0 0.5
CB B:GLN254 3.7 54.1 1.0
CD1 B:LEU214 3.9 46.7 1.0
CG B:GLN254 4.0 53.7 1.0
BR1 B:V3U701 4.0 137.7 0.5
C4 B:V3U701 4.1 106.5 0.5
C8 B:V3U701 4.1 109.8 0.5
CB B:LEU214 4.2 43.9 1.0
CA B:GLN254 4.2 53.0 1.0
CA B:LEU214 4.2 44.9 1.0
O B:HOH826 4.4 61.2 1.0
CD B:GLN254 4.4 57.1 1.0
C7 B:V3U701 4.4 112.7 0.5
N B:GLN254 4.4 49.0 1.0
C6 B:V3U701 4.5 113.3 0.5
N1 B:V3U701 4.6 112.0 0.5
CG2 B:ILE213 4.6 56.0 1.0
N B:LEU214 4.6 45.2 1.0
NE2 B:GLN254 4.7 61.6 1.0
CG B:LEU214 4.7 45.3 1.0
O B:HOH845 4.8 55.6 1.0
OE1 B:GLN254 4.9 62.5 1.0

Bromine binding site 6 out of 9 in 9esl

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Bromine binding site 6 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 29


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 29 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br301

b:105.4
occ:0.50
 BR1 C:V3U301 0.0 105.4 0.5
C7 C:V3U301 1.5 99.1 0.5
C6 C:V3U301 1.9 107.3 0.5
C8 C:V3U301 2.3 101.6 0.5
O2 C:V3U301 2.6 101.0 0.5
C6 C:V3U301 2.6 100.4 0.5
C5 C:V3U301 2.9 106.3 0.5
C7 C:V3U301 2.9 110.2 0.5
O C:HOH442 3.0 60.6 1.0
BR1 C:V3U301 3.3 95.1 0.5
CG C:PHE80 3.5 46.6 1.0
CD2 C:PHE80 3.6 50.2 1.0
N1 C:V3U301 3.6 104.7 0.5
C5 C:V3U301 3.8 102.7 0.5
CB C:PHE80 3.9 46.8 1.0
CD1 C:PHE80 3.9 49.1 1.0
CE2 C:PHE80 4.0 47.1 1.0
C4 C:V3U301 4.1 108.8 0.5
C4 C:V3U301 4.2 105.4 0.5
C8 C:V3U301 4.2 112.9 0.5
CE1 C:PHE80 4.3 45.6 1.0
CB C:ALA31 4.4 44.2 1.0
CZ C:PHE80 4.4 51.2 1.0
CE C:LYS33 4.5 62.8 1.0
N1 C:V3U301 4.7 111.3 0.5
CD1 C:LEU134 4.7 59.7 1.0
CG2 C:VAL64 4.7 50.3 1.0
C3 C:V3U301 4.8 106.9 0.5
NZ C:LYS33 4.9 66.1 1.0

Bromine binding site 7 out of 9 in 9esl

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Bromine binding site 7 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 29


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 29 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br301

b:95.1
occ:0.50
 BR1 C:V3U301 0.0 95.1 0.5
C6 C:V3U301 1.9 100.4 0.5
C5 C:V3U301 2.0 106.3 0.5
O C:GLU81 2.8 52.0 1.0
C7 C:V3U301 2.8 99.1 0.5
C5 C:V3U301 2.9 102.7 0.5
C6 C:V3U301 2.9 107.3 0.5
C4 C:V3U301 3.0 108.8 0.5
BR1 C:V3U301 3.3 105.4 0.5
CB C:ALA31 3.6 44.2 1.0
CD1 C:LEU134 3.7 59.7 1.0
N C:LEU83 3.9 61.3 1.0
C C:GLU81 3.9 50.1 1.0
CA C:PHE82 4.1 55.5 1.0
C4 C:V3U301 4.1 105.4 0.5
CB C:PHE80 4.2 46.8 1.0
C8 C:V3U301 4.2 101.6 0.5
N1 C:V3U301 4.2 111.3 0.5
C7 C:V3U301 4.2 110.2 0.5
CG2 C:VAL64 4.3 50.3 1.0
C C:PHE82 4.4 56.9 1.0
CD1 C:LEU83 4.5 62.4 1.0
N C:PHE82 4.5 51.8 1.0
N1 C:V3U301 4.7 104.7 0.5
C8 C:V3U301 4.8 112.9 0.5
CB C:LEU83 4.9 58.5 1.0
CA C:LEU83 4.9 62.0 1.0
CA C:ALA31 4.9 48.5 1.0
CG C:PHE80 4.9 46.6 1.0

Bromine binding site 8 out of 9 in 9esl

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Bromine binding site 8 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 29


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 29 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br302

b:187.8
occ:1.00
 BR1 C:V3U302 0.0 187.8 1.0
C6 C:V3U302 1.9 157.8 1.0
C7 C:V3U302 2.8 147.8 1.0
C5 C:V3U302 2.8 154.2 1.0
CD2 C:TYR19 3.1 100.5 1.0
CE2 C:TYR19 3.4 98.3 1.0
CG C:TYR19 3.8 84.6 1.0
CD1 C:LEU32 4.0 57.9 1.0
C4 C:V3U302 4.1 149.0 1.0
C8 C:V3U302 4.2 143.3 1.0
CZ C:TYR19 4.2 98.3 1.0
CE1 C:TYR77 4.2 71.5 1.0
CE C:LYS6 4.2 130.1 1.0
CB C:TYR19 4.3 71.2 1.0
CD1 C:TYR19 4.5 89.1 1.0
NZ C:LYS6 4.5 131.6 1.0
N1 C:V3U302 4.6 144.0 1.0
CB C:LEU32 4.7 52.5 1.0
CE1 C:TYR19 4.7 93.4 1.0
CB C:LYS6 4.8 85.4 1.0
CD1 C:TYR77 4.8 64.6 1.0
OH C:TYR19 5.0 110.7 1.0

Bromine binding site 9 out of 9 in 9esl

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Bromine binding site 9 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 29


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 29 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br601

b:72.5
occ:1.00
 BR1 D:V3U601 0.0 72.5 1.0
C6 D:V3U601 1.9 66.1 1.0
C7 D:V3U601 2.8 61.0 1.0
C5 D:V3U601 2.8 64.7 1.0
CD1 D:LEU214 3.8 56.5 1.0
CA D:LEU214 3.8 59.0 1.0
CG D:GLN254 3.8 52.0 1.0
CE3 D:TRP217 4.1 56.4 1.0
C4 D:V3U601 4.1 64.6 1.0
C8 D:V3U601 4.1 65.7 1.0
CB D:GLN254 4.2 49.1 1.0
CD D:GLN254 4.2 52.8 1.0
CB D:TRP217 4.2 55.2 1.0
CB D:LEU214 4.2 56.2 1.0
CD2 D:TRP217 4.2 53.2 1.0
CG2 D:ILE213 4.3 61.9 1.0
CG D:TRP217 4.3 55.5 1.0
OE1 D:GLN254 4.3 55.4 1.0
N D:LEU214 4.4 55.8 1.0
O D:ILE213 4.6 59.2 1.0
N1 D:V3U601 4.6 69.9 1.0
CA D:GLN254 4.6 48.5 1.0
C D:ILE213 4.7 55.8 1.0
CG D:LEU214 4.7 55.7 1.0
NE2 D:GLN254 4.8 54.8 1.0
CZ3 D:TRP217 4.8 56.7 1.0
C D:LEU214 4.9 59.7 1.0
O D:LEU214 4.9 58.7 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 12:48:14 2025

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