Bromine in PDB 9etp: CDK2-Cyclin A in Complex with Fraglite 1

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 1:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 1, PDB code: 9etp 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)	99.38 / 2.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.864, 133.717, 147.866, 90, 90, 90
R / Rfree (%)	20 / 23.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 1 (pdb code 9etp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 15 binding sites of Bromine where determined in the CDK2-Cyclin A in Complex with Fraglite 1, PDB code: 9etp:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:38.1 occ:0.50 BR4 A:BYZ601 0.0 38.1 0.5 C4 A:BYZ601 1.9 37.2 0.5 C3 A:BYZ601 1.9 34.4 0.5 C4 A:BYZ601 2.8 35.4 0.5 C3 A:BYZ601 2.9 36.0 0.5 C5 A:BYZ601 2.9 37.5 0.5 N2 A:BYZ601 3.0 32.5 0.5 O A:HOH806 3.1 33.5 1.0 BR4 A:BYZ601 3.3 39.9 0.5 O A:HOH766 3.4 47.9 1.0 CG A:PHE80 3.8 30.9 1.0 CD1 A:PHE80 3.9 34.6 1.0 C5 A:BYZ601 4.0 33.4 0.5 CB A:PHE80 4.0 29.9 1.0 N2 A:BYZ601 4.0 35.7 0.5 N1 A:BYZ601 4.1 36.3 0.5 N1 A:BYZ601 4.1 32.2 0.5 CE A:LYS33 4.2 59.1 1.0 CD2 A:PHE80 4.2 28.5 1.0 CB A:ALA31 4.2 36.1 1.0 CD1 A:LEU134 4.3 26.9 1.0 CE1 A:PHE80 4.4 35.6 1.0 CG1 A:VAL18 4.6 45.1 1.0 CE2 A:PHE80 4.7 27.6 1.0 CG1 A:VAL64 4.8 28.1 0.5 CZ A:PHE80 4.8 30.9 1.0 NZ A:LYS33 4.9 50.9 1.0 CG1 A:VAL64 5.0 34.3 0.5

Bromine binding site 2 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:39.9 occ:0.50 BR4 A:BYZ601 0.0 39.9 0.5 C5 A:BYZ601 1.7 37.5 0.5 C4 A:BYZ601 1.9 35.4 0.5 C4 A:BYZ601 2.6 37.2 0.5 N1 A:BYZ601 2.7 36.3 0.5 C3 A:BYZ601 2.9 34.4 0.5 C5 A:BYZ601 2.9 33.4 0.5 BR4 A:BYZ601 3.3 38.1 0.5 CG1 A:VAL18 3.8 45.1 1.0 N2 A:BYZ601 3.8 35.7 0.5 C3 A:BYZ601 3.8 36.0 0.5 CG2 A:ILE10 4.0 60.8 1.0 N2 A:BYZ601 4.0 32.5 0.5 O A:HOH766 4.0 47.9 1.0 N1 A:BYZ601 4.0 32.2 0.5 O A:HOH840 4.2 44.4 1.0 CB A:VAL18 4.3 49.1 1.0 CG2 A:VAL18 4.4 53.5 1.0 CD1 A:LEU134 4.6 26.9 1.0 O A:HOH797 4.7 42.5 1.0 CD1 A:ILE10 4.7 50.9 1.0 CD2 A:LEU134 4.9 29.1 1.0 CB A:ALA31 4.9 36.1 1.0 CB A:ILE10 5.0 55.9 1.0

Bromine binding site 3 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br603 b:79.5 occ:1.00 BR4 A:BYZ603 0.0 79.5 1.0 C4 A:BYZ603 1.9 62.7 1.0 C3 A:BYZ603 2.9 59.0 1.0 C5 A:BYZ603 2.9 60.5 1.0 OG A:SER239 3.3 44.0 1.0 CD1 A:PHE240 3.5 36.7 1.0 N A:PHE240 3.6 35.5 1.0 C A:SER239 3.6 36.9 1.0 O A:SER239 3.7 36.3 1.0 CA A:PHE240 3.8 35.9 1.0 N2 A:BYZ603 4.0 61.8 1.0 N1 A:BYZ603 4.0 62.4 1.0 CE A:LYS237 4.0 61.9 1.0 CZ A:PHE213 4.1 30.6 1.0 CE1 A:PHE240 4.1 36.4 1.0 CB A:SER239 4.1 42.0 1.0 CA A:SER239 4.4 40.2 1.0 CD A:PRO241 4.5 36.9 1.0 CB A:LYS237 4.5 44.9 1.0 CG A:PHE240 4.6 36.9 1.0 CD A:LYS237 4.6 57.0 1.0 CE2 A:PHE213 4.8 31.5 1.0 CB A:PHE240 4.8 35.8 1.0 C A:PHE240 4.9 37.2 1.0 N A:SER239 5.0 40.3 1.0 CE1 A:PHE213 5.0 29.5 1.0

Bromine binding site 4 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br604 b:80.7 occ:0.50 BR4 A:BYZ604 0.0 80.7 0.5 C4 A:BYZ604 1.9 64.5 0.5 BR4 A:BYZ607 2.0 76.5 0.5 CD A:LYS6 2.8 69.9 1.0 C3 A:BYZ604 2.9 62.6 0.5 C5 A:BYZ604 2.9 63.8 0.5 CG A:LYS6 3.1 65.8 1.0 CD1 A:LEU32 3.4 42.8 1.0 CB A:LYS6 3.7 61.9 1.0 C4 A:BYZ607 3.7 67.7 0.5 N2 A:BYZ604 4.0 65.8 0.5 N1 A:BYZ604 4.0 64.8 0.5 CE A:LYS6 4.2 72.3 1.0 CA A:LYS6 4.4 57.3 1.0 CB A:TYR19 4.5 55.4 1.0 C3 A:BYZ607 4.5 71.0 0.5 NZ A:LYS6 4.6 70.1 1.0 CG A:TYR19 4.7 60.6 1.0 CG A:LEU32 4.7 43.6 1.0 C5 A:BYZ607 4.7 63.3 0.5 CE A:MET1 4.8 50.8 1.0 CB A:LEU32 4.8 42.4 1.0 N A:LYS6 4.9 55.4 1.0 CD2 A:TYR19 4.9 62.8 1.0

Bromine binding site 5 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br605 b:86.4 occ:1.00 BR4 A:BYZ605 0.0 86.4 1.0 C4 A:BYZ605 1.9 84.3 1.0 C5 A:BYZ605 2.9 79.0 1.0 C3 A:BYZ605 2.9 79.1 1.0 O A:PRO254 3.6 41.4 1.0 CB A:PRO254 3.9 40.6 1.0 C A:PRO254 4.0 42.6 1.0 N2 A:BYZ605 4.0 81.8 1.0 N1 A:BYZ605 4.1 78.5 1.0 CD1 A:LEU101 4.1 33.1 1.0 CG1 A:VAL197 4.4 37.6 1.0 CG A:PRO254 4.5 38.6 1.0 N A:LEU255 4.5 41.6 1.0 CA A:PRO254 4.6 43.4 1.0 CA A:LEU255 4.6 42.4 1.0 CD1 A:LEU255 4.7 43.9 1.0 CG A:LEU101 4.9 38.5 1.0 CB A:LEU101 5.0 39.2 1.0

Bromine binding site 6 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br606 b:122.8 occ:1.00 BR4 A:BYZ606 0.0 122.8 1.0 C4 A:BYZ606 1.9 109.9 1.0 C3 A:BYZ606 2.9 98.1 1.0 C5 A:BYZ606 2.9 106.0 1.0 CA A:ASP68 3.8 37.0 1.0 C A:ASP68 3.9 37.1 1.0 CG A:LYS56 3.9 48.5 1.0 CE A:LYS56 4.0 57.5 1.0 N A:ASP68 4.0 36.1 1.0 N2 A:BYZ606 4.0 96.4 1.0 N1 A:BYZ606 4.1 107.5 1.0 N A:VAL69 4.1 36.3 1.0 CG2 A:VAL69 4.2 32.8 1.0 CG A:LEU66 4.2 30.8 1.0 CD A:LYS56 4.2 54.0 1.0 CD2 A:LEU66 4.3 30.7 1.0 C A:LEU67 4.4 37.9 1.0 O A:LEU67 4.4 40.1 1.0 O A:ASP68 4.5 37.0 1.0 O A:LEU66 4.5 37.6 1.0 CB A:VAL69 4.7 36.1 1.0 OD1 A:ASP68 4.9 42.9 1.0 C A:LEU66 5.0 35.6 1.0 CB A:LEU66 5.0 31.1 1.0

Bromine binding site 7 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br607 b:76.5 occ:0.50 BR4 A:BYZ607 0.0 76.5 0.5 C4 A:BYZ607 1.9 67.7 0.5 BR4 A:BYZ604 2.0 80.7 0.5 C5 A:BYZ607 2.9 63.3 0.5 C3 A:BYZ607 2.9 71.0 0.5 C4 A:BYZ604 3.3 64.5 0.5 CD1 A:LEU32 3.7 42.8 1.0 CE1 A:TYR77 3.7 57.6 1.0 C3 A:BYZ604 3.8 62.6 0.5 CB A:LEU32 4.0 42.4 1.0 N2 A:BYZ607 4.0 70.6 0.5 N1 A:BYZ607 4.0 67.0 0.5 CD A:LYS6 4.0 69.9 1.0 CD1 A:TYR77 4.2 56.0 1.0 CB A:TYR19 4.2 55.4 1.0 CD2 A:TYR19 4.4 62.8 1.0 CG A:LEU32 4.5 43.6 1.0 CG A:TYR19 4.5 60.6 1.0 C5 A:BYZ604 4.6 63.8 0.5 CG A:LYS6 4.6 65.8 1.0 CZ A:TYR77 4.7 60.1 1.0 CE A:MET1 4.8 50.8 1.0 OH A:TYR77 5.0 66.0 1.0 CB A:LYS34 5.0 57.2 1.0

Bromine binding site 8 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:88.6 occ:1.00 BR4 B:BYZ501 0.0 88.6 1.0 C4 B:BYZ501 1.9 78.7 1.0 C3 B:BYZ501 2.9 68.3 1.0 C5 B:BYZ501 2.9 74.3 1.0 BR4 B:BYZ502 3.5 94.9 1.0 C4 B:BYZ502 3.9 109.7 1.0 C5 B:BYZ502 3.9 111.8 1.0 CB B:LEU214 3.9 37.1 1.0 CD1 B:LEU214 3.9 34.0 1.0 CG B:LEU253 4.0 39.0 1.0 CB B:LEU253 4.0 41.7 1.0 CD2 B:LEU253 4.0 40.1 1.0 N2 B:BYZ501 4.0 73.4 1.0 N B:GLN254 4.0 44.4 1.0 N1 B:BYZ501 4.0 72.8 1.0 CB B:GLN254 4.1 47.5 1.0 CA B:GLN254 4.2 45.9 1.0 CA B:LEU214 4.4 39.1 1.0 O B:MET210 4.4 44.4 1.0 C B:LEU253 4.4 45.8 1.0 CG B:LEU214 4.5 35.4 1.0 N B:LEU214 4.6 40.4 1.0 CG B:GLN254 4.7 48.7 1.0 CA B:LEU253 4.8 44.2 1.0 O B:HOH677 4.9 48.5 1.0 N1 B:BYZ502 4.9 114.4 1.0 O B:ARG250 4.9 54.9 1.0 O B:LEU253 5.0 46.2 1.0 C3 B:BYZ502 5.0 111.0 1.0

Bromine binding site 9 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:94.9 occ:1.00 BR4 B:BYZ502 0.0 94.9 1.0 C4 B:BYZ502 1.9 109.7 1.0 C3 B:BYZ502 2.9 111.0 1.0 C5 B:BYZ502 2.9 111.8 1.0 BR4 B:BYZ501 3.5 88.6 1.0 CB B:TRP217 3.9 40.7 1.0 CG B:TRP217 4.0 41.4 1.0 N2 B:BYZ502 4.0 110.5 1.0 CG B:GLN254 4.0 48.7 1.0 N1 B:BYZ502 4.0 114.4 1.0 NE2 B:GLN254 4.0 49.6 1.0 CG2 B:ILE213 4.1 43.7 1.0 CD B:GLN254 4.1 51.7 1.0 CD2 B:TRP217 4.1 41.5 1.0 CA B:LEU214 4.2 39.1 1.0 CD1 B:LEU214 4.2 34.0 1.0 CE3 B:TRP217 4.3 39.3 1.0 C4 B:BYZ501 4.4 78.7 1.0 O B:ILE213 4.4 46.9 1.0 N B:LEU214 4.6 40.4 1.0 CB B:GLN254 4.6 47.5 1.0 C B:ILE213 4.7 43.3 1.0 CD1 B:TRP217 4.7 42.4 1.0 CB B:LEU214 4.8 37.1 1.0 OE1 B:GLN254 4.8 53.6 1.0 C3 B:BYZ501 4.9 68.3 1.0 CE2 B:TRP217 4.9 42.3 1.0

Bromine binding site 10 out of 15 in the CDK2-Cyclin A in Complex with Fraglite 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br501 b:83.7 occ:0.50 BR4 C:BYZ501 0.0 83.7 0.5 C5 C:BYZ501 1.7 28.9 0.5 C4 C:BYZ501 1.9 72.7 0.5 C4 C:BYZ501 2.7 27.9 0.5 N1 C:BYZ501 2.8 28.9 0.5 C3 C:BYZ501 2.9 67.0 0.5 C5 C:BYZ501 2.9 67.1 0.5 BR4 C:BYZ501 3.3 26.1 0.5 CG2 C:ILE10 3.7 51.4 1.0 C3 C:BYZ501 3.8 28.2 0.5 CG1 C:VAL18 3.9 40.8 1.0 N2 C:BYZ501 3.9 28.6 0.5 N2 C:BYZ501 4.0 65.1 0.5 N1 C:BYZ501 4.1 63.8 0.5 O C:HOH663 4.3 37.2 1.0 CD1 C:ILE10 4.5 43.5 1.0 O C:HOH658 4.5 46.0 1.0 CD2 C:LEU134 4.6 30.7 1.0 CB C:ILE10 4.7 53.1 1.0 CB C:VAL18 4.7 44.8 1.0 CD1 C:LEU134 4.8 32.5 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.