Bromine in PDB 9et9: CDK2-Cyclin A in Complex with Fraglite 4

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 4:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 4, PDB code: 9et9 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)	99.48 / 2.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.211, 133.836, 148.06, 90, 90, 90
R / Rfree (%)	22.4 / 24.6

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 4 (pdb code 9et9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 12 binding sites of Bromine where determined in the CDK2-Cyclin A in Complex with Fraglite 4, PDB code: 9et9:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br601 b:106.3 occ:1.00 BR1 D:HEW601 0.0 106.3 1.0 C3 D:HEW601 1.9 105.0 1.0 C2 D:HEW601 2.8 105.6 1.0 C4 D:HEW601 2.9 103.8 1.0 CG D:GLN254 3.6 51.0 1.0 CD D:GLN254 3.6 58.4 1.0 OE1 D:GLN254 3.9 59.4 1.0 CB D:GLN254 4.0 47.8 1.0 NE2 D:GLN254 4.1 61.9 1.0 CE3 D:TRP217 4.1 53.7 1.0 CD1 D:LEU214 4.1 50.9 1.0 C1 D:HEW601 4.1 120.0 1.0 C5 D:HEW601 4.1 110.8 1.0 CD2 D:TRP217 4.2 55.3 1.0 CB D:TRP217 4.3 57.2 1.0 CG D:TRP217 4.3 57.5 1.0 CG2 D:ILE213 4.3 54.7 1.0 CA D:LEU214 4.4 53.9 1.0 O D:ILE213 4.6 56.8 1.0 N2 D:HEW601 4.7 129.6 1.0 CA D:GLN254 4.7 49.2 1.0 CZ3 D:TRP217 4.7 53.7 1.0 CB D:LEU214 4.9 50.3 1.0 N D:LEU214 4.9 56.1 1.0 CE2 D:TRP217 4.9 56.8 1.0 C D:ILE213 5.0 55.1 1.0

Bromine binding site 2 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br801 b:61.7 occ:1.00 BR1 A:HEW801 0.0 61.7 1.0 C3 A:HEW801 1.9 58.9 1.0 C4 A:HEW801 2.9 58.9 1.0 C2 A:HEW801 2.9 55.8 1.0 CD1 A:PHE240 3.8 42.6 1.0 OG A:SER239 3.9 55.6 1.0 CZ A:PHE213 3.9 38.5 1.0 CE1 A:PHE240 4.1 41.4 1.0 C5 A:HEW801 4.1 57.8 1.0 C1 A:HEW801 4.2 56.2 1.0 N A:PHE240 4.3 42.1 1.0 CA A:PHE240 4.4 40.9 1.0 C A:SER239 4.4 45.0 1.0 O A:SER239 4.5 45.9 1.0 N2 A:HEW801 4.7 59.2 1.0 CB A:LYS237 4.7 51.1 1.0 CE2 A:PHE213 4.7 38.9 1.0 CB A:SER239 4.8 51.1 1.0 CG A:LYS237 4.9 54.5 1.0 CE1 A:PHE213 4.9 36.9 1.0 CG A:PHE240 5.0 42.4 1.0

Bromine binding site 3 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br802 b:30.0 occ:0.50 BR1 A:HEW802 0.0 30.0 0.5 N1 A:HEW802 0.4 31.1 0.5 C1 A:HEW802 1.7 31.4 0.5 C3 A:HEW802 1.9 30.0 0.5 N2 A:HEW802 2.6 31.9 0.5 C2 A:HEW802 2.7 33.4 0.5 C2 A:HEW802 2.8 30.0 0.5 C4 A:HEW802 2.9 30.0 0.5 O A:LEU83 2.9 43.5 1.0 CD1 A:ILE10 3.6 56.7 1.0 CE1 A:PHE82 3.7 51.6 1.0 CD1 A:PHE82 3.7 49.7 1.0 C5 A:HEW802 3.9 32.2 0.5 C3 A:HEW802 3.9 35.5 0.5 O A:HOH991 3.9 63.6 1.0 N A:LEU83 4.0 45.7 1.0 C A:LEU83 4.0 43.6 1.0 C5 A:HEW802 4.1 30.0 0.5 C1 A:HEW802 4.2 30.0 0.5 C4 A:HEW802 4.4 33.2 0.5 CA A:LEU83 4.5 44.7 1.0 CZ A:PHE82 4.6 51.7 1.0 CG A:PHE82 4.7 51.3 1.0 N2 A:HEW802 4.7 30.0 0.5 CB A:ALA31 4.7 40.8 1.0 CD1 A:LEU134 4.8 44.2 1.0 CB A:LEU83 4.8 44.9 1.0 CG1 A:ILE10 4.9 61.6 1.0 CD2 A:LEU134 4.9 41.2 1.0 C A:PHE82 5.0 46.2 1.0

Bromine binding site 4 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br802 b:45.0 occ:0.50 BR1 A:HEW802 0.0 45.0 0.5 N1 A:HEW802 0.8 30.0 0.5 C3 A:HEW802 1.9 35.5 0.5 C1 A:HEW802 1.9 30.0 0.5 C2 A:HEW802 2.7 30.0 0.5 C4 A:HEW802 2.8 33.2 0.5 C2 A:HEW802 2.8 33.4 0.5 N2 A:HEW802 2.9 30.0 0.5 O A:HOH976 3.3 60.6 1.0 O A:HOH991 3.9 63.6 1.0 C3 A:HEW802 4.0 30.0 0.5 C5 A:HEW802 4.1 32.2 0.5 C1 A:HEW802 4.1 31.4 0.5 C5 A:HEW802 4.1 30.0 0.5 CD1 A:PHE80 4.3 41.4 1.0 CG1 A:VAL18 4.3 49.4 1.0 CD A:LYS33 4.4 57.1 1.0 CG2 A:VAL18 4.5 52.2 1.0 CE1 A:PHE80 4.5 42.6 1.0 N2 A:HEW802 4.6 31.9 0.5 C4 A:HEW802 4.6 30.0 0.5 CB A:ALA31 4.6 40.8 1.0 NZ A:LYS33 4.7 54.0 1.0 CG A:PHE80 4.7 41.6 1.0 CD1 A:LEU134 4.8 44.2 1.0 CE A:LYS33 4.8 57.3 1.0 CB A:VAL18 5.0 52.1 1.0

Bromine binding site 5 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br803 b:114.4 occ:1.00 BR1 A:HEW803 0.0 114.4 1.0 C3 A:HEW803 1.9 107.2 1.0 C2 A:HEW803 2.8 101.0 1.0 C4 A:HEW803 2.9 105.8 1.0 CG A:LYS6 3.2 81.1 1.0 CD A:LYS6 3.4 87.5 1.0 CD1 A:LEU32 3.5 50.4 1.0 CD1 A:TYR19 3.6 80.2 1.0 CG A:TYR19 3.7 77.7 1.0 CE1 A:TYR19 4.0 89.6 1.0 CB A:TYR19 4.0 66.2 1.0 CE1 A:TYR77 4.1 68.5 1.0 C1 A:HEW803 4.1 106.1 1.0 C5 A:HEW803 4.2 105.1 1.0 CD2 A:TYR19 4.3 82.5 1.0 CE A:LYS6 4.3 89.5 1.0 CB A:LEU32 4.4 48.8 1.0 CZ A:TYR19 4.6 104.1 1.0 CG A:LEU32 4.6 49.2 1.0 CB A:LYS6 4.6 72.8 1.0 N2 A:HEW803 4.7 108.8 1.0 CE2 A:TYR19 4.7 94.8 1.0 OH A:TYR77 4.8 77.5 1.0 CE A:MET1 4.8 66.5 1.0 CZ A:TYR77 4.9 71.2 1.0 CD1 A:TYR77 4.9 65.6 1.0

Bromine binding site 6 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br804 b:112.4 occ:1.00 BR1 A:HEW804 0.0 112.4 1.0 C3 A:HEW804 1.9 96.7 1.0 C4 A:HEW804 2.9 87.6 1.0 C2 A:HEW804 2.9 98.6 1.0 O A:LEU66 3.9 41.1 1.0 O A:LEU67 3.9 45.2 1.0 CA A:ASP68 4.0 47.8 1.0 N A:ASP68 4.0 44.4 1.0 C A:LEU67 4.0 44.0 1.0 C5 A:HEW804 4.2 86.9 1.0 CG A:LEU66 4.2 40.9 1.0 C1 A:HEW804 4.2 99.9 1.0 CG A:LYS56 4.2 53.8 1.0 C A:LEU66 4.4 39.6 1.0 C A:ASP68 4.4 48.1 1.0 CD2 A:LEU66 4.4 39.3 1.0 CE A:LYS56 4.6 63.7 1.0 CB A:LEU66 4.6 39.2 1.0 N A:VAL69 4.7 47.7 1.0 N2 A:HEW804 4.7 87.1 1.0 CG2 A:VAL69 4.8 46.2 1.0 N A:LEU67 4.8 40.2 1.0 CD A:LYS56 4.8 61.0 1.0 CA A:LEU67 4.8 42.1 1.0 O A:ASP68 4.9 48.3 1.0

Bromine binding site 7 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br805 b:122.3 occ:1.00 BR1 A:HEW805 0.0 122.3 1.0 C3 A:HEW805 1.9 126.7 1.0 C2 A:HEW805 2.8 115.5 1.0 C4 A:HEW805 2.9 129.6 1.0 O A:LEU174 3.3 41.0 1.0 O A:GLU208 3.7 40.1 1.0 C A:GLU208 3.7 43.7 1.0 CB A:GLU208 3.7 47.7 1.0 N A:ILE209 4.0 43.4 1.0 CA A:ILE209 4.1 42.3 1.0 C A:LEU174 4.2 41.3 1.0 C1 A:HEW805 4.2 105.5 1.0 C5 A:HEW805 4.2 134.0 1.0 CD2 A:LEU212 4.2 38.7 1.0 CA A:GLU208 4.2 46.0 1.0 CB A:LEU174 4.3 39.2 1.0 CD1 A:ILE209 4.3 42.6 1.0 CD2 A:LEU174 4.4 36.3 1.0 CA A:LEU174 4.5 40.9 1.0 CB A:LEU212 4.5 41.2 1.0 CG A:GLU208 4.5 49.8 1.0 N2 A:HEW805 4.7 124.5 1.0 CB A:ILE209 4.8 43.9 1.0 CG A:LEU212 5.0 43.1 1.0 CD A:GLU208 5.0 54.5 1.0 CG A:LEU174 5.0 36.7 1.0

Bromine binding site 8 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br801 b:111.2 occ:1.00 BR1 B:HEW801 0.0 111.2 1.0 C3 B:HEW801 1.9 102.3 1.0 C4 B:HEW801 2.9 89.5 1.0 C2 B:HEW801 2.9 96.7 1.0 BR1 B:HEW802 3.7 112.7 1.0 C4 B:HEW802 3.8 120.2 1.0 CD2 B:LEU253 3.9 50.4 1.0 C3 B:HEW802 3.9 119.9 1.0 O B:HOH917 3.9 48.0 1.0 CB B:LEU214 4.0 44.5 1.0 CG B:LEU253 4.0 48.4 1.0 CD1 B:LEU214 4.0 42.2 1.0 CB B:GLN254 4.2 55.1 1.0 C5 B:HEW801 4.2 97.8 1.0 C1 B:HEW801 4.2 88.8 1.0 N B:GLN254 4.2 50.4 1.0 CB B:LEU253 4.2 48.8 1.0 CA B:GLN254 4.4 52.3 1.0 CA B:LEU214 4.4 45.9 1.0 N B:LEU214 4.6 46.1 1.0 CG B:LEU214 4.6 42.1 1.0 O B:MET210 4.6 52.6 1.0 C B:LEU253 4.6 49.8 1.0 C5 B:HEW802 4.7 114.1 1.0 N2 B:HEW801 4.7 92.9 1.0 CG B:GLN254 4.7 55.9 1.0 CG2 B:ILE213 4.9 48.5 1.0 C2 B:HEW802 4.9 117.1 1.0

Bromine binding site 9 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br802 b:112.7 occ:1.00 BR1 B:HEW802 0.0 112.7 1.0 C3 B:HEW802 1.9 119.9 1.0 C2 B:HEW802 2.8 117.1 1.0 C4 B:HEW802 2.9 120.2 1.0 BR1 B:HEW801 3.7 111.2 1.0 OE1 B:GLN254 3.7 63.9 1.0 CD B:GLN254 3.9 61.6 1.0 CG B:TRP217 4.0 48.7 1.0 CB B:TRP217 4.1 49.7 1.0 CG B:GLN254 4.1 55.9 1.0 C1 B:HEW802 4.1 120.0 1.0 CD2 B:TRP217 4.1 46.7 1.0 C5 B:HEW802 4.2 114.1 1.0 CG2 B:ILE213 4.4 48.5 1.0 NE2 B:GLN254 4.4 59.7 1.0 CD1 B:TRP217 4.5 50.2 1.0 CE3 B:TRP217 4.5 47.1 1.0 C3 B:HEW801 4.5 102.3 1.0 N2 B:HEW802 4.7 123.6 1.0 CB B:GLN254 4.7 55.1 1.0 CE2 B:TRP217 4.7 47.6 1.0 O B:ILE213 4.8 50.1 1.0 CA B:LEU214 4.8 45.9 1.0 NE1 B:TRP217 4.9 49.5 1.0 C4 B:HEW801 4.9 89.5 1.0 CD1 B:LEU214 4.9 42.2 1.0

Bromine binding site 10 out of 12 in the CDK2-Cyclin A in Complex with Fraglite 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br701 b:30.0 occ:0.50 BR1 C:HEW701 0.0 30.0 0.5 C1 C:HEW701 0.4 32.1 0.5 N1 C:HEW701 1.1 31.8 0.5 N2 C:HEW701 1.2 32.8 0.5 C2 C:HEW701 1.8 34.7 0.5 C3 C:HEW701 1.9 30.0 0.5 C5 C:HEW701 2.4 35.8 0.5 C3 C:HEW701 2.8 36.8 0.5 C2 C:HEW701 2.8 30.0 0.5 C4 C:HEW701 2.8 30.0 0.5 C4 C:HEW701 3.0 35.4 0.5 O C:HOH805 3.1 54.0 1.0 O C:HOH804 3.6 53.7 1.0 CG1 C:VAL18 3.9 55.0 1.0 C5 C:HEW701 4.1 30.0 0.5 C1 C:HEW701 4.1 30.0 0.5 O C:HOH843 4.2 53.5 1.0 NZ C:LYS33 4.2 55.2 1.0 CD2 C:PHE80 4.4 45.8 1.0 BR1 C:HEW701 4.5 46.5 0.5 CE C:LYS33 4.6 58.5 1.0 CG C:PHE80 4.6 45.9 1.0 CD1 C:LEU134 4.6 43.6 1.0 N2 C:HEW701 4.6 30.0 0.5 CE2 C:PHE80 4.7 44.0 1.0 CB C:ALA31 4.8 43.1 1.0 CG2 C:VAL18 4.9 57.3 1.0 CB C:VAL18 5.0 58.7 1.0

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.