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Bromine in PDB 9esq: CDK2-Cyclin A in Complex with Fraglite 24

Enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 24

All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 24:
2.7.11.22;

Protein crystallography data

The structure of CDK2-Cyclin A in Complex with Fraglite 24, PDB code: 9esq 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) 99.40 / 2.38
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.953, 133.767, 147.889, 90, 90, 90
R / Rfree (%) 20.6 / 21

Bromine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Bromine atom in the CDK2-Cyclin A in Complex with Fraglite 24 (pdb code 9esq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 11 binding sites of Bromine where determined in the CDK2-Cyclin A in Complex with Fraglite 24, PDB code: 9esq:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 11 in 9esq

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Bromine binding site 1 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br601

b:29.9
occ:0.50
 BR1 A:IT4601 0.0 29.9 0.5
C5 A:IT4601 1.9 31.1 0.5
C6 A:IT4601 2.8 84.7 0.5
C6 A:IT4601 2.8 32.1 0.5
C4 A:IT4601 2.8 31.5 0.5
BR1 A:IT4601 3.0 74.7 0.5
C5 A:IT4601 3.4 83.9 0.5
O A:LEU83 3.5 45.6 1.0
CB A:ALA31 3.7 40.3 1.0
O A:HOH777 3.7 57.0 1.0
N A:LEU83 3.8 39.8 1.0
CD1 A:ILE10 3.8 58.3 1.0
C7 A:IT4601 4.0 88.3 0.5
CD1 A:PHE82 4.0 42.1 1.0
CD1 A:LEU134 4.1 37.1 1.0
C7 A:IT4601 4.1 33.1 0.5
C3 A:IT4601 4.1 31.7 0.5
O3 A:IT4601 4.2 93.3 0.5
CE1 A:PHE82 4.4 43.1 1.0
C A:LEU83 4.4 43.8 1.0
CA A:PHE82 4.5 41.2 1.0
CA A:LEU83 4.5 41.7 1.0
O A:GLU81 4.6 48.0 1.0
C A:PHE82 4.6 40.1 1.0
C2 A:IT4601 4.7 32.5 0.5
C4 A:IT4601 4.8 84.2 0.5
CG1 A:ILE10 4.8 57.1 1.0
CG A:PHE82 4.9 43.1 1.0
CB A:LEU83 4.9 42.7 1.0

Bromine binding site 2 out of 11 in 9esq

Go back to Bromine Binding Sites List in 9esq
Bromine binding site 2 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br601

b:74.7
occ:0.50
 BR1 A:IT4601 0.0 74.7 0.5
C4 A:IT4601 1.6 31.5 0.5
C5 A:IT4601 1.9 83.9 0.5
O A:GLU81 2.2 48.0 1.0
C5 A:IT4601 2.5 31.1 0.5
C3 A:IT4601 2.7 31.7 0.5
C6 A:IT4601 2.8 84.7 0.5
C4 A:IT4601 2.8 84.2 0.5
BR1 A:IT4601 3.0 29.9 0.5
C A:GLU81 3.4 43.4 1.0
CG2 A:VAL64 3.7 42.2 1.0
CB A:PHE80 3.8 35.9 1.0
C6 A:IT4601 3.8 32.1 0.5
CB A:ALA31 3.8 40.3 1.0
N A:LEU83 3.9 39.8 1.0
CA A:PHE82 3.9 41.2 1.0
C2 A:IT4601 4.0 32.5 0.5
CD1 A:LEU134 4.0 37.1 1.0
CD1 A:LEU83 4.0 43.0 1.0
N A:PHE82 4.1 43.7 1.0
C7 A:IT4601 4.1 88.3 0.5
C3 A:IT4601 4.1 85.9 0.5
C A:PHE82 4.2 40.1 1.0
C7 A:IT4601 4.4 33.1 0.5
N A:GLU81 4.4 39.2 1.0
CA A:GLU81 4.5 42.3 1.0
C A:PHE80 4.5 39.0 1.0
CG A:GLU81 4.6 49.1 1.0
CG A:PHE80 4.6 36.4 1.0
C2 A:IT4601 4.6 89.1 0.5
O A:PHE80 4.7 41.5 1.0
CB A:LEU83 4.8 42.7 1.0
CA A:PHE80 4.9 37.8 1.0
CA A:LEU83 4.9 41.7 1.0

Bromine binding site 3 out of 11 in 9esq

Go back to Bromine Binding Sites List in 9esq
Bromine binding site 3 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br602

b:66.5
occ:0.70
 BR1 A:IT4602 0.0 66.5 0.7
C5 A:IT4602 1.9 68.6 0.7
O A:HOH811 2.8 46.6 1.0
C6 A:IT4602 2.8 66.4 0.7
C4 A:IT4602 2.9 61.2 0.7
CE A:LYS237 3.9 76.9 1.0
CZ A:PHE213 4.0 37.6 1.0
C7 A:IT4602 4.1 66.1 0.7
C3 A:IT4602 4.1 62.9 0.7
CE2 A:PHE213 4.4 38.9 1.0
CG1 A:ILE209 4.4 42.7 1.0
CD1 A:ILE209 4.6 43.1 1.0
C2 A:IT4602 4.7 67.5 0.7
CD A:LYS237 4.8 70.0 1.0
CE1 A:PHE240 4.9 38.2 1.0
NZ A:LYS237 4.9 84.5 1.0
CD1 A:PHE240 5.0 38.8 1.0

Bromine binding site 4 out of 11 in 9esq

Go back to Bromine Binding Sites List in 9esq
Bromine binding site 4 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br603

b:128.0
occ:1.00
 BR1 A:IT4603 0.0 128.0 1.0
C5 A:IT4603 1.9 105.8 1.0
C6 A:IT4603 2.9 96.7 1.0
C4 A:IT4603 2.9 101.2 1.0
CD1 A:TYR19 3.2 82.5 1.0
CE1 A:TYR19 3.8 92.5 1.0
CG A:TYR19 3.9 73.8 1.0
CE1 A:TYR77 3.9 68.1 1.0
CB A:LEU32 4.0 49.5 1.0
CB A:TYR19 4.1 61.4 1.0
C7 A:IT4603 4.2 92.1 1.0
C3 A:IT4603 4.2 97.2 1.0
CD1 A:LEU32 4.2 55.7 1.0
CD1 A:TYR77 4.4 65.0 1.0
CB A:LYS34 4.5 68.5 1.0
CD A:LYS6 4.7 77.0 1.0
O A:LEU32 4.7 56.4 1.0
C2 A:IT4603 4.7 96.4 1.0
CG A:LEU32 4.8 53.1 1.0
CE A:LYS34 4.8 80.4 1.0
CZ A:TYR19 4.9 102.4 1.0
CD2 A:TYR19 4.9 79.9 1.0
CG A:LYS6 4.9 75.1 1.0
CZ A:TYR77 4.9 72.6 1.0
N A:TYR19 5.0 53.7 1.0
C A:LEU32 5.0 50.5 1.0

Bromine binding site 5 out of 11 in 9esq

Go back to Bromine Binding Sites List in 9esq
Bromine binding site 5 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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 24 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br604

b:55.6
occ:1.00
 BR1 A:IT4604 0.0 55.6 1.0
C5 A:IT4604 1.9 53.2 1.0
C6 A:IT4604 2.8 51.5 1.0
C4 A:IT4604 2.9 54.0 1.0
O A:LEU66 3.3 39.4 1.0
N A:ASP68 3.7 39.9 1.0
C A:LEU67 3.8 39.9 1.0
CG A:LEU66 3.9 36.5 1.0
O A:HOH744 3.9 54.7 1.0
CD2 A:LEU66 3.9 34.5 1.0
CA A:ASP68 3.9 41.4 1.0
O A:LEU67 4.0 42.2 1.0
C A:LEU66 4.0 38.3 1.0
C7 A:IT4604 4.1 53.1 1.0
C3 A:IT4604 4.1 56.1 1.0
CG A:LYS56 4.2 43.2 1.0
C A:ASP68 4.4 42.5 1.0
CB A:LEU66 4.4 35.3 1.0
CE A:LYS56 4.5 44.0 1.0
N A:LEU67 4.5 37.3 1.0
CA A:LEU67 4.6 38.9 1.0
C2 A:IT4604 4.7 55.3 1.0
CD A:LYS56 4.7 43.4 1.0
N A:VAL69 4.7 42.5 1.0
O A:HOH810 4.8 59.9 1.0
O A:ASP68 4.9 43.4 1.0
CA A:LEU66 4.9 35.5 1.0

Bromine binding site 6 out of 11 in 9esq

Go back to Bromine Binding Sites List in 9esq
Bromine binding site 6 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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

b:85.1
occ:1.00
 BR1 B:IT4701 0.0 85.1 1.0
C5 B:IT4701 1.9 89.0 1.0
C6 B:IT4701 2.8 83.5 1.0
C4 B:IT4701 2.9 90.2 1.0
CG B:TRP217 3.7 43.2 1.0
OE1 B:GLN254 3.8 57.5 1.0
CD2 B:TRP217 3.8 42.3 1.0
CD B:GLN254 3.8 53.8 1.0
CB B:TRP217 3.8 43.8 1.0
BR1 B:IT4702 3.9 67.8 1.0
CG B:GLN254 3.9 51.3 1.0
CE3 B:TRP217 4.1 42.9 1.0
C3 B:IT4701 4.1 93.1 1.0
C7 B:IT4701 4.1 91.1 1.0
CD1 B:TRP217 4.3 43.9 1.0
CE2 B:TRP217 4.4 43.2 1.0
NE2 B:GLN254 4.4 51.4 1.0
CB B:GLN254 4.6 52.6 1.0
NE1 B:TRP217 4.6 42.9 1.0
C2 B:IT4701 4.7 94.4 1.0
CG2 B:ILE213 4.7 49.1 1.0
CA B:LEU214 4.8 41.2 1.0
C5 B:IT4702 4.8 66.3 1.0
O B:ILE213 4.8 46.9 1.0
CD1 B:LEU214 4.8 38.3 1.0
CZ3 B:TRP217 4.9 43.6 1.0

Bromine binding site 7 out of 11 in 9esq

Go back to Bromine Binding Sites List in 9esq
Bromine binding site 7 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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

b:67.8
occ:1.00
 BR1 B:IT4702 0.0 67.8 1.0
C5 B:IT4702 1.9 66.3 1.0
C4 B:IT4702 2.9 63.1 1.0
C6 B:IT4702 2.9 64.0 1.0
C6 B:IT4701 3.8 83.5 1.0
C5 B:IT4701 3.9 89.0 1.0
CB B:LEU214 3.9 38.8 1.0
BR1 B:IT4701 3.9 85.1 1.0
CD1 B:LEU214 3.9 38.3 1.0
CG B:LEU253 4.0 48.6 1.0
CD2 B:LEU253 4.0 49.3 1.0
CB B:LEU253 4.0 47.8 1.0
N B:GLN254 4.1 45.7 1.0
C3 B:IT4702 4.1 65.9 1.0
CB B:GLN254 4.2 52.6 1.0
C7 B:IT4702 4.2 66.5 1.0
CA B:LEU214 4.3 41.2 1.0
O B:HOH828 4.3 51.5 1.0
CA B:GLN254 4.3 48.2 1.0
O B:MET210 4.3 48.8 1.0
CG B:LEU214 4.4 37.3 1.0
C B:LEU253 4.5 46.3 1.0
C7 B:IT4701 4.5 91.1 1.0
N B:LEU214 4.5 40.6 1.0
C4 B:IT4701 4.7 90.2 1.0
C2 B:IT4702 4.7 68.5 1.0
CG B:GLN254 4.7 51.3 1.0
CA B:LEU253 4.9 46.7 1.0
CG2 B:ILE213 5.0 49.1 1.0

Bromine binding site 8 out of 11 in 9esq

Go back to Bromine Binding Sites List in 9esq
Bromine binding site 8 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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

b:56.5
occ:1.00
 BR1 C:IT4301 0.0 56.5 1.0
C5 C:IT4301 1.9 56.5 1.0
C6 C:IT4301 2.8 58.2 1.0
C4 C:IT4301 2.9 54.5 1.0
O C:LEU66 3.5 44.0 1.0
N C:ASP68 3.8 44.2 1.0
C C:LEU67 3.9 44.1 1.0
CG C:LEU66 3.9 38.1 1.0
O C:LEU67 4.0 43.6 1.0
CA C:ASP68 4.0 43.3 1.0
C C:LEU66 4.1 43.7 1.0
CD C:LYS56 4.1 54.1 1.0
C7 C:IT4301 4.1 64.1 1.0
CD2 C:LEU66 4.2 38.1 1.0
C3 C:IT4301 4.2 55.1 1.0
C C:ASP68 4.4 43.6 1.0
CB C:LEU66 4.5 38.8 1.0
CG C:LYS56 4.6 51.5 1.0
N C:LEU67 4.6 45.0 1.0
CA C:LEU67 4.7 44.3 1.0
C2 C:IT4301 4.7 61.3 1.0
N C:VAL69 4.8 43.6 1.0
O C:ASP68 4.8 44.2 1.0
CG2 C:VAL69 4.9 43.8 1.0
CA C:LEU66 4.9 42.4 1.0

Bromine binding site 9 out of 11 in 9esq

Go back to Bromine Binding Sites List in 9esq
Bromine binding site 9 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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

b:70.8
occ:1.00
 BR1 C:IT4302 0.0 70.8 1.0
C5 C:IT4302 1.9 68.3 1.0
C6 C:IT4302 2.8 53.9 1.0
C4 C:IT4302 2.8 65.4 1.0
O C:LEU83 3.7 52.1 1.0
N C:LEU83 3.8 47.3 1.0
CB C:ALA31 3.8 35.4 1.0
CD1 C:ILE10 4.0 55.2 1.0
CD1 C:LEU134 4.0 41.6 1.0
CD1 C:PHE82 4.0 45.3 1.0
C7 C:IT4302 4.1 52.6 1.0
C3 C:IT4302 4.1 61.2 1.0
CE1 C:PHE82 4.4 47.3 1.0
CA C:PHE82 4.5 46.3 1.0
O C:GLU81 4.5 49.9 1.0
C C:LEU83 4.6 54.1 1.0
CA C:LEU83 4.6 51.3 1.0
C C:PHE82 4.6 46.7 1.0
C2 C:IT4302 4.6 60.2 1.0
CG C:PHE82 4.9 47.0 1.0
CD2 C:LEU134 4.9 40.8 1.0
CB C:LEU83 4.9 48.9 1.0

Bromine binding site 10 out of 11 in 9esq

Go back to Bromine Binding Sites List in 9esq
Bromine binding site 10 out of 11 in the CDK2-Cyclin A in Complex with Fraglite 24


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

b:105.7
occ:1.00
 BR1 C:IT4303 0.0 105.7 1.0
C5 C:IT4303 1.9 85.5 1.0
C6 C:IT4303 2.8 81.7 1.0
C4 C:IT4303 2.9 80.4 1.0
CD2 C:TYR19 3.0 86.7 1.0
CE2 C:TYR19 3.6 95.1 1.0
CB C:LYS34 3.9 51.7 1.0
CG C:TYR19 3.9 73.2 1.0
CE1 C:TYR77 4.0 56.7 1.0
CB C:LEU32 4.1 46.0 1.0
C7 C:IT4303 4.1 80.8 1.0
C3 C:IT4303 4.1 78.7 1.0
CB C:TYR19 4.2 58.3 1.0
CD1 C:TYR77 4.3 52.2 1.0
O C:LEU32 4.4 51.5 1.0
CD1 C:LEU32 4.5 49.7 1.0
CG C:LYS34 4.6 62.1 1.0
C2 C:IT4303 4.7 83.3 1.0
N C:LYS34 4.7 48.5 1.0
CA C:LYS34 4.8 50.8 1.0
CD C:LYS34 4.8 65.1 1.0
CZ C:TYR19 4.8 103.4 1.0
C C:LEU32 4.8 45.9 1.0
O C:VAL17 4.9 67.7 1.0
N C:TYR19 4.9 53.1 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 12:50:50 2025

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