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Bromine in PDB 9eso: CDK2-Cyclin A in Complex with Fraglite 27

Enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 27

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 27:
2.7.11.22;

Protein crystallography data

The structure of CDK2-Cyclin A in Complex with Fraglite 27, PDB code: 9eso 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) 74.10 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.086, 134.007, 147.982, 90, 90, 90
R / Rfree (%) 21.8 / 22.1

Bromine Binding Sites:

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 27 (pdb code 9eso). 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 27, PDB code: 9eso:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Bromine binding site 1 out of 9 in 9eso

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Bromine binding site 1 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 27


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

b:138.8
occ:0.50
 BR A:W3A301 0.0 138.8 0.5
CG A:LYS6 1.4 91.8 1.0
C A:W3A301 1.9 128.3 0.5
CD A:LYS6 2.3 102.9 1.0
CB A:LYS6 2.7 80.7 1.0
C1 A:W3A301 2.9 127.4 0.5
C4 A:W3A301 2.9 123.2 0.5
CA A:LYS6 3.2 73.8 1.0
CE A:LYS6 3.4 110.9 1.0
N A:LYS6 3.4 74.9 1.0
CD1 A:LEU32 3.8 60.0 1.0
O A:W3A301 3.9 119.8 0.5
N A:W3A301 4.0 129.3 0.5
N1 A:W3A301 4.0 124.2 0.5
O A:HOH482 4.1 67.5 1.0
C A:GLN5 4.1 72.5 1.0
CB A:ALA21 4.4 54.4 1.0
NZ A:LYS6 4.5 110.2 1.0
CB A:TYR19 4.6 71.8 1.0
O A:GLN5 4.6 68.9 1.0
C1 A:W3A301 4.6 104.7 0.5
C A:LYS6 4.7 70.8 1.0
CG A:TYR19 4.7 85.2 1.0
C A:W3A301 4.8 104.8 0.5

Bromine binding site 2 out of 9 in 9eso

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Bromine binding site 2 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 27


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

b:101.0
occ:0.50
 BR A:W3A301 0.0 101.0 0.5
C A:W3A301 1.9 104.8 0.5
C1 A:W3A301 2.9 104.7 0.5
C4 A:W3A301 2.9 106.5 0.5
O A:LEU32 3.3 58.7 1.0
CD1 A:TYR19 3.3 90.3 1.0
CB A:LEU32 3.6 53.9 1.0
CB A:LYS34 3.8 69.5 1.0
CE1 A:TYR77 3.9 71.9 1.0
CE1 A:TYR19 4.0 98.0 1.0
C A:LEU32 4.0 53.4 1.0
N A:W3A301 4.0 106.5 0.5
CD1 A:TYR77 4.0 64.8 1.0
N A:LYS34 4.1 66.7 1.0
N1 A:W3A301 4.1 106.1 0.5
CG A:TYR19 4.3 85.2 1.0
CB A:TYR19 4.4 71.8 1.0
O A:VAL17 4.4 75.3 1.0
CA A:LYS34 4.4 69.8 1.0
N A:TYR19 4.4 66.3 1.0
CA A:LEU32 4.5 52.6 1.0
CD1 A:LEU32 4.5 60.0 1.0
C A:LYS33 4.6 63.8 1.0
CD A:LYS34 4.7 82.9 1.0
CG A:LYS34 4.7 78.0 1.0
CG1 A:VAL17 4.7 84.5 1.0
CG A:LEU32 4.7 57.8 1.0
N A:LYS33 4.8 54.5 1.0
CE A:LYS6 4.9 110.9 1.0
NZ A:LYS6 4.9 110.2 1.0

Bromine binding site 3 out of 9 in 9eso

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Bromine binding site 3 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 27


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

b:150.8
occ:0.50
 BR B:W3A701 0.0 150.8 0.5
BR B:W3A701 0.1 148.8 0.5
C B:W3A701 1.8 106.6 0.5
C B:W3A701 1.9 118.3 0.5
C4 B:W3A701 2.8 101.6 0.5
C1 B:W3A701 2.8 101.8 0.5
C1 B:W3A701 2.9 111.9 0.5
C4 B:W3A701 2.9 109.8 0.5
BR B:W3A702 3.2 109.9 1.0
CB B:TRP217 3.8 50.8 1.0
CE3 B:TRP217 3.8 47.2 1.0
CD1 B:LEU214 3.9 47.4 1.0
CD2 B:TRP217 3.9 48.2 1.0
CG B:TRP217 3.9 49.5 1.0
OE1 B:GLN254 3.9 59.9 1.0
N B:W3A701 3.9 98.9 0.5
N1 B:W3A701 3.9 97.7 0.5
CA B:LEU214 3.9 50.7 1.0
CG B:GLN254 3.9 57.1 1.0
CD B:GLN254 4.0 59.0 1.0
N B:W3A701 4.0 105.8 0.5
N1 B:W3A701 4.1 105.2 0.5
CB B:GLN254 4.3 56.8 1.0
C B:W3A702 4.4 117.4 1.0
CB B:LEU214 4.5 47.5 1.0
O B:ILE213 4.5 54.6 1.0
N B:LEU214 4.5 49.8 1.0
CG2 B:ILE213 4.6 57.0 1.0
CZ3 B:TRP217 4.6 50.8 1.0
NE2 B:GLN254 4.7 59.2 1.0
CD1 B:TRP217 4.7 51.1 1.0
CE2 B:TRP217 4.7 50.4 1.0
C B:ILE213 4.7 54.2 1.0
O B:LEU214 4.7 53.1 1.0
CG B:LEU214 4.8 47.4 1.0
C4 B:W3A702 4.8 110.3 1.0
C B:LEU214 4.9 51.3 1.0
CA B:GLN254 5.0 55.7 1.0

Bromine binding site 4 out of 9 in 9eso

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Bromine binding site 4 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 27


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

b:148.8
occ:0.50
 BR B:W3A701 0.0 148.8 0.5
BR B:W3A701 0.1 150.8 0.5
C B:W3A701 1.9 106.6 0.5
C B:W3A701 1.9 118.3 0.5
C1 B:W3A701 2.9 111.9 0.5
C1 B:W3A701 2.9 101.8 0.5
C4 B:W3A701 2.9 101.6 0.5
C4 B:W3A701 3.0 109.8 0.5
BR B:W3A702 3.3 109.9 1.0
CE3 B:TRP217 3.7 47.2 1.0
CB B:TRP217 3.7 50.8 1.0
CD2 B:TRP217 3.7 48.2 1.0
CG B:TRP217 3.8 49.5 1.0
CD1 B:LEU214 3.8 47.4 1.0
OE1 B:GLN254 3.9 59.9 1.0
CA B:LEU214 3.9 50.7 1.0
CG B:GLN254 3.9 57.1 1.0
CD B:GLN254 4.0 59.0 1.0
N B:W3A701 4.0 105.8 0.5
N B:W3A701 4.0 98.9 0.5
N1 B:W3A701 4.1 97.7 0.5
N1 B:W3A701 4.1 105.2 0.5
CB B:GLN254 4.3 56.8 1.0
CB B:LEU214 4.4 47.5 1.0
O B:ILE213 4.5 54.6 1.0
CZ3 B:TRP217 4.5 50.8 1.0
N B:LEU214 4.5 49.8 1.0
C B:W3A702 4.6 117.4 1.0
CE2 B:TRP217 4.6 50.4 1.0
CD1 B:TRP217 4.6 51.1 1.0
CG2 B:ILE213 4.6 57.0 1.0
O B:LEU214 4.6 53.1 1.0
CG B:LEU214 4.7 47.4 1.0
NE2 B:GLN254 4.7 59.2 1.0
C B:ILE213 4.7 54.2 1.0
C B:LEU214 4.8 51.3 1.0
CA B:GLN254 4.9 55.7 1.0
C4 B:W3A702 4.9 110.3 1.0

Bromine binding site 5 out of 9 in 9eso

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Bromine binding site 5 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 27


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 27 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br702

b:109.9
occ:1.00
 BR B:W3A702 0.0 109.9 1.0
C B:W3A702 1.9 117.4 1.0
C1 B:W3A702 2.9 105.7 1.0
C4 B:W3A702 2.9 110.3 1.0
BR B:W3A701 3.2 150.8 0.5
BR B:W3A701 3.3 148.8 0.5
C4 B:W3A701 3.5 101.6 0.5
C B:W3A701 3.7 106.6 0.5
O B:HOH843 3.8 57.6 1.0
N B:GLN254 3.8 52.7 1.0
CB B:GLN254 3.9 56.8 1.0
N B:W3A702 4.0 102.8 1.0
N1 B:W3A702 4.1 105.7 1.0
CA B:GLN254 4.1 55.7 1.0
CD1 B:LEU214 4.1 47.4 1.0
CG B:LEU253 4.2 49.8 1.0
CD2 B:LEU253 4.2 51.0 1.0
CB B:LEU253 4.2 51.9 1.0
CB B:LEU214 4.2 47.5 1.0
C B:LEU253 4.5 54.2 1.0
O B:MET210 4.6 58.8 1.0
CA B:LEU214 4.6 50.7 1.0
N1 B:W3A701 4.7 97.7 0.5
CG B:GLN254 4.7 57.1 1.0
CG B:LEU214 4.7 47.4 1.0
C B:W3A701 4.7 118.3 0.5
O B:HOH864 4.9 60.7 1.0
CA B:LEU253 4.9 52.5 1.0
O B:ARG250 4.9 63.5 1.0
N B:LEU214 5.0 49.8 1.0
C1 B:W3A701 5.0 101.8 0.5

Bromine binding site 6 out of 9 in 9eso

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Bromine binding site 6 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 27


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

b:171.3
occ:1.00
 BR C:W3A301 0.0 171.3 1.0
C C:W3A301 1.9 155.8 1.0
C1 C:W3A301 2.9 156.2 1.0
C4 C:W3A301 2.9 155.3 1.0
CB C:LYS6 3.2 84.4 1.0
CD1 C:LEU32 3.5 62.5 1.0
C C:W3A303 3.9 194.9 1.0
N C:W3A301 4.0 162.6 1.0
C1 C:W3A303 4.0 181.9 1.0
CD C:LYS6 4.0 108.8 1.0
N1 C:W3A301 4.0 163.8 1.0
CA C:LYS6 4.0 76.1 1.0
BR C:W3A303 4.1 186.3 1.0
CG C:LYS6 4.2 103.1 1.0
N C:LYS6 4.4 75.9 1.0
CB C:TYR19 4.4 73.6 1.0
CG C:TYR19 4.6 90.7 1.0
C4 C:W3A303 4.6 189.4 1.0
N C:W3A303 4.6 172.9 1.0
CB C:ALA21 4.7 58.3 1.0
CD2 C:TYR19 4.7 105.0 1.0
CG C:LEU32 4.8 62.5 1.0
N1 C:W3A303 5.0 182.0 1.0

Bromine binding site 7 out of 9 in 9eso

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Bromine binding site 7 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 27


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

b:135.7
occ:1.00
 BR C:W3A302 0.0 135.7 1.0
C C:W3A302 1.9 107.0 1.0
C1 C:W3A302 2.9 99.8 1.0
C4 C:W3A302 3.0 86.9 1.0
O C:HOH442 3.2 54.9 1.0
CG C:PHE80 3.8 43.5 1.0
CD2 C:PHE80 4.0 45.0 1.0
N C:W3A302 4.0 109.0 1.0
CB C:PHE80 4.0 43.5 1.0
N1 C:W3A302 4.1 90.7 1.0
CD1 C:PHE80 4.2 44.4 1.0
CD1 C:LEU134 4.2 48.3 1.0
CB C:ALA31 4.3 44.5 1.0
CE C:LYS33 4.4 76.8 1.0
CE2 C:PHE80 4.5 46.9 1.0
CE1 C:PHE80 4.7 45.5 1.0
CG2 C:VAL64 4.7 48.0 1.0
CZ C:PHE80 4.8 45.9 1.0
NZ C:LYS33 4.9 81.7 1.0
O C:GLU81 4.9 59.4 1.0

Bromine binding site 8 out of 9 in 9eso

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Bromine binding site 8 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 27


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 27 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br303

b:186.3
occ:1.00
 BR C:W3A303 0.0 186.3 1.0
C C:W3A303 1.9 194.9 1.0
C4 C:W3A303 2.9 189.4 1.0
C1 C:W3A303 3.0 181.9 1.0
CD2 C:TYR19 3.0 105.0 1.0
O C:LEU32 3.5 59.2 1.0
CB C:LEU32 3.6 57.8 1.0
CE2 C:TYR19 3.7 109.7 1.0
CB C:LYS34 3.7 63.9 1.0
CG C:TYR19 3.9 90.7 1.0
N C:W3A303 4.1 172.9 1.0
C C:LEU32 4.1 58.6 1.0
N1 C:W3A303 4.1 182.0 1.0
CE1 C:TYR77 4.1 64.8 1.0
CB C:TYR19 4.1 73.6 1.0
BR C:W3A301 4.1 171.3 1.0
CD1 C:TYR77 4.3 60.7 1.0
N C:LYS34 4.3 63.0 1.0
CD1 C:LEU32 4.3 62.5 1.0
O C:VAL17 4.4 87.2 1.0
C4 C:W3A301 4.5 155.3 1.0
CA C:LEU32 4.5 56.9 1.0
CD C:LYS34 4.5 80.4 1.0
N C:TYR19 4.5 65.7 1.0
CA C:LYS34 4.6 65.2 1.0
CG C:LYS34 4.6 69.5 1.0
CG C:LEU32 4.6 62.5 1.0
C C:W3A301 4.7 155.8 1.0
C C:LYS33 4.7 60.1 1.0
CG1 C:VAL17 4.8 101.2 1.0
N C:LYS33 4.9 59.3 1.0
CZ C:TYR19 5.0 115.5 1.0
CA C:TYR19 5.0 67.8 1.0

Bromine binding site 9 out of 9 in 9eso

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Bromine binding site 9 out of 9 in the CDK2-Cyclin A in Complex with Fraglite 27


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 27 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br501

b:140.7
occ:1.00
 BR D:W3A501 0.0 140.7 1.0
C D:W3A501 1.9 160.6 1.0
C1 D:W3A501 2.9 173.0 1.0
C4 D:W3A501 3.0 135.7 1.0
OE1 D:GLN254 3.4 62.0 1.0
CD D:GLN254 3.6 58.9 1.0
CG D:GLN254 3.9 55.2 1.0
CB D:GLN254 4.0 53.1 1.0
N D:W3A501 4.0 155.4 1.0
NE2 D:GLN254 4.1 55.8 1.0
N1 D:W3A501 4.1 141.7 1.0
CE3 D:TRP217 4.1 49.1 1.0
CD1 D:LEU214 4.1 46.1 1.0
CD2 D:TRP217 4.1 49.6 1.0
CG D:TRP217 4.2 52.1 1.0
CB D:TRP217 4.2 53.8 1.0
CA D:LEU214 4.4 52.6 1.0
CG2 D:ILE213 4.7 58.0 1.0
CZ3 D:TRP217 4.8 49.3 1.0
O D:ILE213 4.8 58.9 1.0
N D:LEU214 4.9 54.5 1.0
CA D:GLN254 4.9 50.1 1.0
CB D:LEU214 4.9 47.8 1.0
CE2 D:TRP217 4.9 52.6 1.0
CD1 D:TRP217 4.9 54.4 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 12:49:54 2025

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