Bromine in PDB 9esj: CDK2-Cyclin A in Complex with Fraglite 31

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 31:
2.7.11.22;

The structure of CDK2-Cyclin A in Complex with Fraglite 31, PDB code: 9esj 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)	99.50 / 2.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.013, 134.162, 147.673, 90, 90, 90
R / Rfree (%)	21.8 / 22.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 31 (pdb code 9esj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 13 binding sites of Bromine where determined in the CDK2-Cyclin A in Complex with Fraglite 31, PDB code: 9esj:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:59.4 occ:1.00 BR1 A:HHT601 0.0 59.4 1.0 C4 A:HHT601 1.9 53.1 1.0 C3 A:HHT601 2.8 51.2 1.0 C5 A:HHT601 2.8 52.4 1.0 O A:LEU83 3.1 41.9 1.0 N A:LEU83 3.5 40.6 1.0 O A:HOH823 3.7 51.3 1.0 CD1 A:LEU134 4.0 42.9 1.0 CD1 A:PHE82 4.0 44.4 1.0 C A:LEU83 4.1 43.1 1.0 C2 A:HHT601 4.1 54.8 1.0 C6 A:HHT601 4.1 52.6 1.0 CD1 A:ILE10 4.2 54.6 1.0 CB A:ALA31 4.2 40.5 1.0 CA A:LEU83 4.2 41.6 1.0 CE1 A:PHE82 4.4 43.7 1.0 CA A:PHE82 4.4 44.3 1.0 CB A:LEU83 4.4 41.3 1.0 C A:PHE82 4.5 43.4 1.0 CD2 A:LEU134 4.5 42.3 1.0 O A:GLU81 4.6 45.9 1.0 C7 A:HHT601 4.6 51.6 1.0 CG A:PHE82 4.7 48.0 1.0 CG A:LEU134 4.8 42.7 1.0

Bromine binding site 2 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:71.2 occ:1.00 BR1 A:HHT602 0.0 71.2 1.0 C4 A:HHT602 1.9 87.4 1.0 C3 A:HHT602 2.8 101.3 1.0 C5 A:HHT602 2.9 83.3 1.0 O A:LEU32 3.2 52.2 1.0 CB A:LEU32 3.5 50.5 1.0 C A:LEU32 3.8 47.8 1.0 CD1 A:TYR19 3.8 73.7 1.0 CB A:LYS34 3.9 67.6 1.0 N A:LYS34 3.9 57.0 1.0 CB A:TYR19 4.0 63.6 1.0 C2 A:HHT602 4.2 104.1 1.0 C6 A:HHT602 4.2 83.4 1.0 N A:TYR19 4.3 59.0 1.0 O A:VAL17 4.3 77.1 1.0 CG A:TYR19 4.3 71.8 1.0 CA A:LEU32 4.3 49.4 1.0 C A:LYS33 4.4 55.0 1.0 CA A:LYS34 4.4 61.2 1.0 N A:LYS33 4.5 47.5 1.0 CD1 A:LEU32 4.6 53.8 1.0 CG1 A:VAL17 4.7 77.6 1.0 CA A:LYS33 4.7 50.5 1.0 CD1 A:TYR77 4.7 62.0 1.0 C7 A:HHT602 4.7 96.2 1.0 CG A:LEU32 4.7 54.2 1.0 CE1 A:TYR19 4.7 81.5 1.0 CA A:TYR19 4.8 59.0 1.0 CE1 A:TYR77 4.9 66.0 1.0 BR1 A:HHT603 5.0 103.6 1.0 C A:VAL18 5.0 60.2 1.0

Bromine binding site 3 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br603 b:103.6 occ:1.00 BR1 A:HHT603 0.0 103.6 1.0 C4 A:HHT603 1.9 128.4 1.0 C3 A:HHT603 2.8 99.8 1.0 C5 A:HHT603 2.8 131.7 1.0 CD1 A:LEU32 3.4 53.8 1.0 CA A:LYS6 3.7 68.5 1.0 CB A:LYS6 3.7 74.3 1.0 C5 A:HHT602 3.8 83.3 1.0 CB A:ALA21 3.9 50.7 1.0 N A:LYS6 3.9 66.5 1.0 C2 A:HHT603 4.1 115.1 1.0 C6 A:HHT603 4.1 120.6 1.0 CG A:LYS6 4.2 78.4 1.0 C6 A:HHT602 4.2 83.4 1.0 C4 A:HHT602 4.5 87.4 1.0 CG A:LEU32 4.6 54.2 1.0 C A:GLN5 4.6 64.0 1.0 CB A:TYR19 4.6 63.6 1.0 C7 A:HHT603 4.7 122.9 1.0 CB A:PHE4 4.8 55.9 1.0 CB A:LEU32 4.9 50.5 1.0 BR1 A:HHT602 5.0 71.2 1.0 O A:GLN5 5.0 61.4 1.0

Bromine binding site 4 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br604 b:111.4 occ:0.50 BR1 A:HHT604 0.0 111.4 0.5 C6 A:HHT604 0.9 112.1 0.5 C7 A:HHT604 1.6 127.6 0.5 C4 A:HHT604 1.9 104.0 0.5 C8 A:HHT604 2.1 155.1 0.5 C5 A:HHT604 2.2 88.8 0.5 C3 A:HHT604 2.8 93.0 0.5 C5 A:HHT604 2.8 113.6 0.5 C2 A:HHT604 2.9 102.2 0.5 C4 A:HHT604 3.2 78.2 0.5 C3 A:HHT604 3.5 74.8 0.5 O B:ALA303 3.6 36.1 1.0 C9 A:HHT604 3.6 188.9 0.5 CD A:LYS56 3.8 52.4 1.0 CD1 B:PHE304 3.8 47.0 1.0 CB A:VAL69 3.8 48.6 1.0 CE A:LYS56 3.9 52.3 1.0 O1 A:HHT604 3.9 106.9 0.5 CG2 A:VAL69 4.0 45.1 1.0 C2 A:HHT604 4.1 103.6 0.5 NZ A:LYS56 4.1 52.2 1.0 C6 A:HHT604 4.1 117.0 0.5 O2 A:HHT604 4.2 203.7 0.5 C B:ALA303 4.2 38.5 1.0 CB B:PHE304 4.3 41.8 1.0 CG B:PHE304 4.4 48.0 1.0 CG2 A:ILE52 4.4 41.1 1.0 CG1 A:VAL69 4.5 48.4 1.0 O3 A:HHT604 4.5 201.9 0.5 CE1 B:PHE304 4.6 49.4 1.0 C7 A:HHT604 4.7 109.3 0.5 CA B:ALA303 4.7 37.4 1.0 CG A:LYS56 4.7 49.3 1.0 CB B:ALA303 4.8 33.3 1.0 CA A:VAL69 4.9 49.5 1.0 N A:VAL69 4.9 47.1 1.0 BR1 A:HHT604 4.9 81.2 0.5 N B:PHE304 4.9 39.3 1.0

Bromine binding site 5 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br604 b:81.2 occ:0.50 BR1 A:HHT604 0.0 81.2 0.5 C4 A:HHT604 1.9 78.2 0.5 C5 A:HHT604 2.8 88.8 0.5 C3 A:HHT604 2.8 74.8 0.5 O A:LEU66 3.7 42.0 1.0 CG A:LYS56 3.8 49.3 1.0 O A:LEU67 3.9 43.6 1.0 CA A:ASP68 4.0 44.1 1.0 N A:ASP68 4.1 42.0 1.0 C A:LEU67 4.1 41.6 1.0 C2 A:HHT604 4.1 102.2 0.5 C6 A:HHT604 4.1 112.1 0.5 O A:HOH791 4.2 60.9 1.0 CE A:LYS56 4.2 52.3 1.0 C A:LEU66 4.3 41.4 1.0 CG A:LEU66 4.4 36.1 1.0 CD A:LYS56 4.4 52.4 1.0 C A:ASP68 4.5 44.7 1.0 CB A:LEU66 4.6 35.1 1.0 C7 A:HHT604 4.6 127.6 0.5 CD2 A:LEU66 4.7 35.4 1.0 N A:VAL69 4.8 47.1 1.0 CA A:LEU67 4.9 39.3 1.0 N A:LEU67 4.9 41.4 1.0 O A:HOH778 4.9 54.9 1.0 BR1 A:HHT604 4.9 111.4 0.5 CG2 A:VAL69 4.9 45.1 1.0 CB A:LYS56 5.0 44.3 1.0 O A:ASP68 5.0 42.1 1.0 OD1 A:ASP68 5.0 53.3 1.0

Bromine binding site 6 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:296.2 occ:0.25 BR1 B:HHT501 0.0 296.2 0.2 BR1 B:HHT501 1.5 75.3 0.5 BR1 B:HHT501 1.7 75.3 0.2 C4 B:HHT501 1.9 191.3 0.2 C4 B:HHT501 2.8 85.8 0.5 C5 B:HHT501 2.8 173.7 0.2 C4 B:HHT501 2.8 85.8 0.2 C3 B:HHT501 2.8 153.6 0.2 C3 B:HHT501 3.1 82.4 0.5 C5 B:HHT501 3.5 100.6 0.2 C3 B:HHT501 3.7 82.4 0.2 CD1 B:LEU214 4.0 38.3 1.0 C5 B:HHT501 4.0 100.6 0.5 CG B:GLN254 4.0 50.2 1.0 CA B:LEU214 4.1 47.5 1.0 C6 B:HHT501 4.1 150.4 0.2 C2 B:HHT501 4.1 131.8 0.2 CB B:GLN254 4.2 48.6 1.0 CG2 B:ILE213 4.2 45.2 1.0 CB B:LEU214 4.3 40.9 1.0 CD B:GLN254 4.4 56.2 1.0 N B:LEU214 4.4 45.9 1.0 C2 B:HHT501 4.5 91.8 0.5 OE1 B:GLN254 4.7 61.2 1.0 CA B:GLN254 4.7 43.8 1.0 C7 B:HHT501 4.7 134.8 0.2 C B:ILE213 4.7 45.3 1.0 C6 B:HHT501 4.8 104.6 0.2 O B:ILE213 4.8 47.0 1.0 CG B:LEU214 4.8 39.2 1.0 C2 B:HHT501 4.9 91.8 0.2 NE2 B:GLN254 5.0 60.1 1.0 N B:GLN254 5.0 40.3 1.0

Bromine binding site 7 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:75.3 occ:0.25 BR1 B:HHT501 0.0 75.3 0.2 BR1 B:HHT501 1.7 296.2 0.2 C4 B:HHT501 1.9 85.8 0.2 C3 B:HHT501 2.8 82.4 0.2 C5 B:HHT501 2.8 100.6 0.2 BR1 B:HHT501 3.2 75.3 0.5 C4 B:HHT501 3.5 191.3 0.2 CD1 B:LEU214 3.8 38.3 1.0 CB B:LEU214 3.9 40.9 1.0 N B:GLN254 4.0 40.3 1.0 CB B:GLN254 4.1 48.6 1.0 C3 B:HHT501 4.1 82.4 0.5 O B:HOH628 4.1 54.9 1.0 C3 B:HHT501 4.1 153.6 0.2 C2 B:HHT501 4.1 91.8 0.2 C6 B:HHT501 4.1 104.6 0.2 CA B:GLN254 4.2 43.8 1.0 C4 B:HHT501 4.2 85.8 0.5 CD2 B:LEU253 4.2 42.2 1.0 CA B:LEU214 4.2 47.5 1.0 CG B:LEU253 4.3 44.4 1.0 CB B:LEU253 4.3 46.1 1.0 C5 B:HHT501 4.4 173.7 0.2 CG B:LEU214 4.4 39.2 1.0 C B:LEU253 4.5 43.0 1.0 CG B:GLN254 4.5 50.2 1.0 N B:LEU214 4.5 45.9 1.0 O B:MET210 4.6 54.7 1.0 C7 B:HHT501 4.7 97.8 0.2 CG2 B:ILE213 4.8 45.2 1.0 O B:LEU253 5.0 43.2 1.0 CA B:LEU253 5.0 44.4 1.0

Bromine binding site 8 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:75.3 occ:0.50 BR1 B:HHT501 0.0 75.3 0.5 C4 B:HHT501 0.8 191.3 0.2 C5 B:HHT501 1.4 173.7 0.2 BR1 B:HHT501 1.5 296.2 0.2 C4 B:HHT501 1.9 85.8 0.5 C3 B:HHT501 2.2 153.6 0.2 C6 B:HHT501 2.7 150.4 0.2 C5 B:HHT501 2.8 100.6 0.5 C3 B:HHT501 2.8 82.4 0.5 C2 B:HHT501 3.1 131.8 0.2 BR1 B:HHT501 3.2 75.3 0.2 C7 B:HHT501 3.4 134.8 0.2 OE1 B:GLN254 4.0 61.2 1.0 CG B:TRP217 4.1 42.2 1.0 CB B:TRP217 4.1 44.1 1.0 C4 B:HHT501 4.1 85.8 0.2 CD B:GLN254 4.1 56.2 1.0 C2 B:HHT501 4.1 91.8 0.5 C6 B:HHT501 4.1 104.6 0.5 CG B:GLN254 4.2 50.2 1.0 CD2 B:TRP217 4.2 40.3 1.0 CG2 B:ILE213 4.2 45.2 1.0 CE3 B:TRP217 4.4 40.5 1.0 O1 B:HHT501 4.4 106.9 0.2 CA B:LEU214 4.5 47.5 1.0 O B:ILE213 4.5 47.0 1.0 C5 B:HHT501 4.6 100.6 0.2 CD1 B:TRP217 4.6 42.2 1.0 C7 B:HHT501 4.6 97.8 0.5 CD1 B:LEU214 4.7 38.3 1.0 CB B:GLN254 4.8 48.6 1.0 NE2 B:GLN254 4.8 60.1 1.0 C3 B:HHT501 4.8 82.4 0.2 C B:ILE213 4.8 45.3 1.0 C8 B:HHT501 4.8 128.3 0.2 CE2 B:TRP217 4.8 44.0 1.0 N B:LEU214 4.9 45.9 1.0 C1 B:HHT501 5.0 87.9 0.2

Bromine binding site 9 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:95.5 occ:1.00 BR1 B:HHT502 0.0 95.5 1.0 C4 B:HHT502 1.9 109.3 1.0 C3 B:HHT502 2.9 96.2 1.0 C5 B:HHT502 2.9 71.9 1.0 O B:LYS379 3.0 42.8 1.0 NE2 B:HIS183 3.7 36.2 1.0 CD2 B:HIS183 3.8 32.2 1.0 NH1 B:ARG187 3.9 37.2 1.0 O B:HOH657 4.0 57.5 1.0 O B:THR380 4.0 44.2 1.0 C B:LYS379 4.1 45.2 1.0 C2 B:HHT502 4.2 102.7 1.0 C6 B:HHT502 4.2 67.6 1.0 CA B:THR380 4.3 39.6 1.0 C B:THR380 4.3 40.2 1.0 CZ B:ARG187 4.4 33.3 1.0 N B:THR380 4.7 41.2 1.0 CG B:ARG187 4.7 35.4 1.0 C7 B:HHT502 4.7 95.7 1.0 NH2 B:ARG187 4.7 31.7 1.0 CE1 B:HIS183 5.0 36.8 1.0 OG1 B:THR184 5.0 39.2 1.0

Bromine binding site 10 out of 13 in the CDK2-Cyclin A in Complex with Fraglite 31


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 31 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br501 b:54.6 occ:1.00 BR1 C:HHT501 0.0 54.6 1.0 C4 C:HHT501 1.9 53.4 1.0 C3 C:HHT501 2.8 52.1 1.0 C5 C:HHT501 2.8 50.7 1.0 O C:LEU83 3.3 54.1 1.0 N C:LEU83 3.5 47.8 1.0 O C:HOH656 3.6 49.8 1.0 CD1 C:ILE10 4.0 47.8 1.0 CD1 C:PHE82 4.0 43.6 1.0 C2 C:HHT501 4.1 53.3 1.0 C6 C:HHT501 4.1 53.2 1.0 CD1 C:LEU134 4.1 44.4 1.0 C C:LEU83 4.2 51.8 1.0 CB C:ALA31 4.2 40.5 1.0 CA C:LEU83 4.2 48.6 1.0 CE1 C:PHE82 4.4 44.7 1.0 CA C:PHE82 4.4 43.8 1.0 CD2 C:LEU134 4.4 41.2 1.0 C C:PHE82 4.4 46.9 1.0 CB C:LEU83 4.5 47.2 1.0 O C:GLU81 4.6 47.5 1.0 C7 C:HHT501 4.6 49.9 1.0 CG C:PHE82 4.8 45.0 1.0 CG C:LEU134 4.8 45.9 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.