Bromine in PDB 9et5: CDK2-Cyclin A in Complex with Fraglite 8
Enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 8
All present enzymatic activity of CDK2-Cyclin A in Complex with Fraglite 8:
2.7.11.22;
Protein crystallography data
The structure of CDK2-Cyclin A in Complex with Fraglite 8, PDB code: 9et5
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)
|
99.13 /
2.53
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
73.979,
133.588,
147.242,
90,
90,
90
|
R / Rfree (%)
|
20 /
22.1
|
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 8
(pdb code 9et5). 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 8, PDB code: 9et5:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Bromine binding site 1 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 1 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br501
b:58.0
occ:0.50
|
BR
|
A:T5G501
|
0.0
|
58.0
|
0.5
|
C1
|
A:T5G501
|
1.2
|
63.3
|
0.5
|
C
|
A:T5G501
|
1.8
|
64.6
|
0.5
|
C
|
A:T5G501
|
1.9
|
56.6
|
0.5
|
BR
|
A:T5G501
|
2.3
|
60.0
|
0.5
|
C2
|
A:T5G501
|
2.5
|
60.0
|
0.5
|
C1
|
A:T5G501
|
2.9
|
54.0
|
0.5
|
C5
|
A:T5G501
|
2.9
|
54.5
|
0.5
|
C5
|
A:T5G501
|
3.1
|
63.1
|
0.5
|
O
|
A:LEU83
|
3.3
|
42.4
|
1.0
|
C3
|
A:T5G501
|
3.6
|
59.4
|
0.5
|
N
|
A:LEU83
|
3.7
|
39.8
|
1.0
|
O
|
A:HOH668
|
3.7
|
50.2
|
1.0
|
CB
|
A:ALA31
|
3.8
|
35.3
|
1.0
|
C4
|
A:T5G501
|
3.8
|
59.8
|
0.5
|
CD1
|
A:PHE82
|
3.8
|
42.1
|
1.0
|
CD1
|
A:ILE10
|
3.9
|
43.6
|
1.0
|
CD1
|
A:LEU134
|
4.1
|
37.8
|
1.0
|
C2
|
A:T5G501
|
4.1
|
49.5
|
0.5
|
C4
|
A:T5G501
|
4.2
|
48.0
|
0.5
|
CE1
|
A:PHE82
|
4.2
|
42.5
|
1.0
|
C
|
A:LEU83
|
4.3
|
40.8
|
1.0
|
CA
|
A:PHE82
|
4.4
|
40.1
|
1.0
|
CA
|
A:LEU83
|
4.4
|
39.0
|
1.0
|
C
|
A:PHE82
|
4.5
|
40.1
|
1.0
|
O
|
A:GLU81
|
4.6
|
42.4
|
1.0
|
CG
|
A:PHE82
|
4.6
|
42.6
|
1.0
|
C3
|
A:T5G501
|
4.7
|
46.6
|
0.5
|
CB
|
A:LEU83
|
4.7
|
36.5
|
1.0
|
CB
|
A:PHE82
|
5.0
|
43.1
|
1.0
|
|
Bromine binding site 2 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 2 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br501
b:60.0
occ:0.50
|
BR
|
A:T5G501
|
0.0
|
60.0
|
0.5
|
C5
|
A:T5G501
|
1.6
|
54.5
|
0.5
|
C
|
A:T5G501
|
1.9
|
64.6
|
0.5
|
C
|
A:T5G501
|
2.1
|
56.6
|
0.5
|
BR
|
A:T5G501
|
2.3
|
58.0
|
0.5
|
O
|
A:GLU81
|
2.8
|
42.4
|
1.0
|
C4
|
A:T5G501
|
2.8
|
48.0
|
0.5
|
C1
|
A:T5G501
|
2.8
|
63.3
|
0.5
|
C5
|
A:T5G501
|
2.9
|
63.1
|
0.5
|
C1
|
A:T5G501
|
3.4
|
54.0
|
0.5
|
CB
|
A:ALA31
|
3.6
|
35.3
|
1.0
|
CD1
|
A:LEU134
|
3.7
|
37.8
|
1.0
|
N
|
A:LEU83
|
3.8
|
39.8
|
1.0
|
C3
|
A:T5G501
|
3.9
|
46.6
|
0.5
|
C
|
A:GLU81
|
3.9
|
39.8
|
1.0
|
CA
|
A:PHE82
|
4.0
|
40.1
|
1.0
|
CG2
|
A:VAL64
|
4.1
|
40.2
|
1.0
|
CB
|
A:PHE80
|
4.1
|
33.7
|
1.0
|
C2
|
A:T5G501
|
4.1
|
60.0
|
0.5
|
C4
|
A:T5G501
|
4.2
|
59.8
|
0.5
|
C2
|
A:T5G501
|
4.2
|
49.5
|
0.5
|
C
|
A:PHE82
|
4.4
|
40.1
|
1.0
|
N
|
A:PHE82
|
4.5
|
43.1
|
1.0
|
C3
|
A:T5G501
|
4.7
|
59.4
|
0.5
|
CB
|
A:LEU83
|
4.7
|
36.5
|
1.0
|
CA
|
A:LEU83
|
4.8
|
39.0
|
1.0
|
O
|
A:LEU83
|
4.8
|
42.4
|
1.0
|
CG
|
A:PHE80
|
4.8
|
34.1
|
1.0
|
CG
|
A:LEU83
|
4.9
|
36.2
|
1.0
|
CA
|
A:ALA31
|
5.0
|
40.6
|
1.0
|
C
|
A:PHE80
|
5.0
|
36.5
|
1.0
|
|
Bromine binding site 3 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 3 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br503
b:96.7
occ:0.50
|
BR
|
A:T5G503
|
0.0
|
96.7
|
0.5
|
C
|
A:T5G503
|
1.9
|
99.4
|
0.5
|
C5
|
A:T5G503
|
2.8
|
96.8
|
0.5
|
C1
|
A:T5G503
|
2.9
|
100.3
|
0.5
|
BR
|
A:T5G503
|
2.9
|
125.8
|
0.5
|
O
|
A:THR198
|
3.0
|
48.1
|
1.0
|
C
|
A:THR198
|
3.8
|
45.7
|
1.0
|
CB
|
A:THR198
|
3.8
|
44.0
|
1.0
|
CA
|
A:THR198
|
4.0
|
45.0
|
1.0
|
CD
|
A:ARG200
|
4.1
|
43.4
|
1.0
|
C4
|
A:T5G503
|
4.1
|
97.1
|
0.5
|
C2
|
A:T5G503
|
4.1
|
102.1
|
0.5
|
CG
|
A:ARG200
|
4.3
|
43.2
|
1.0
|
NE
|
A:ARG200
|
4.4
|
43.3
|
1.0
|
C3
|
A:T5G503
|
4.6
|
102.0
|
0.5
|
C
|
A:T5G503
|
4.7
|
108.5
|
0.5
|
OG1
|
A:THR198
|
4.7
|
50.0
|
1.0
|
CB
|
A:ARG200
|
4.7
|
45.1
|
1.0
|
CG2
|
A:THR198
|
4.8
|
41.3
|
1.0
|
N
|
A:ARG199
|
5.0
|
45.9
|
1.0
|
|
Bromine binding site 4 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 4 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br503
b:125.8
occ:0.50
|
BR
|
A:T5G503
|
0.0
|
125.8
|
0.5
|
C5
|
A:T5G503
|
1.6
|
96.8
|
0.5
|
C
|
A:T5G503
|
1.9
|
108.5
|
0.5
|
C
|
A:T5G503
|
2.5
|
99.4
|
0.5
|
C4
|
A:T5G503
|
2.7
|
97.1
|
0.5
|
C5
|
A:T5G503
|
2.8
|
100.6
|
0.5
|
C1
|
A:T5G503
|
2.8
|
105.4
|
0.5
|
BR
|
A:T5G503
|
2.9
|
96.7
|
0.5
|
NE
|
A:ARG200
|
3.7
|
43.3
|
1.0
|
C1
|
A:T5G503
|
3.8
|
100.3
|
0.5
|
C3
|
A:T5G503
|
3.9
|
102.0
|
0.5
|
CG2
|
A:THR198
|
3.9
|
41.3
|
1.0
|
CB
|
A:THR198
|
3.9
|
44.0
|
1.0
|
CZ
|
A:ARG200
|
3.9
|
44.5
|
1.0
|
NH2
|
A:ARG200
|
4.0
|
43.8
|
1.0
|
C4
|
A:T5G503
|
4.1
|
96.0
|
0.5
|
C2
|
A:T5G503
|
4.1
|
102.6
|
0.5
|
C2
|
A:T5G503
|
4.3
|
102.1
|
0.5
|
CD
|
A:ARG200
|
4.4
|
43.4
|
1.0
|
NH1
|
A:ARG200
|
4.6
|
43.5
|
1.0
|
C3
|
A:T5G503
|
4.6
|
95.0
|
0.5
|
CA
|
A:THR198
|
4.7
|
45.0
|
1.0
|
CG
|
A:ARG200
|
4.9
|
43.2
|
1.0
|
|
Bromine binding site 5 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 5 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br501
b:30.0
occ:0.25
|
BR
|
B:T5G501
|
0.0
|
30.0
|
0.2
|
C5
|
B:T5G501
|
0.9
|
49.6
|
0.2
|
C4
|
B:T5G501
|
1.6
|
51.2
|
0.2
|
C
|
B:T5G501
|
1.9
|
30.0
|
0.2
|
C
|
B:T5G501
|
1.9
|
49.9
|
0.2
|
C3
|
B:T5G501
|
2.7
|
55.4
|
0.2
|
CD1
|
B:TRP217
|
2.8
|
43.2
|
1.0
|
C1
|
B:T5G501
|
2.8
|
30.0
|
0.2
|
C5
|
B:T5G501
|
2.8
|
30.0
|
0.2
|
C1
|
B:T5G501
|
2.9
|
50.8
|
0.2
|
CG
|
B:TRP217
|
3.1
|
40.7
|
1.0
|
BR
|
B:T5G501
|
3.1
|
51.2
|
0.2
|
C2
|
B:T5G501
|
3.2
|
54.0
|
0.2
|
NE1
|
B:TRP217
|
3.4
|
42.2
|
1.0
|
CB
|
B:TRP217
|
3.6
|
40.4
|
1.0
|
CD2
|
B:TRP217
|
3.8
|
38.7
|
1.0
|
O
|
B:HOH670
|
3.9
|
55.7
|
1.0
|
OE1
|
B:GLN254
|
3.9
|
52.2
|
1.0
|
CE2
|
B:TRP217
|
3.9
|
41.3
|
1.0
|
C2
|
B:T5G501
|
4.1
|
30.0
|
0.2
|
C4
|
B:T5G501
|
4.1
|
30.0
|
0.2
|
S
|
B:T5G501
|
4.2
|
60.2
|
0.2
|
O
|
B:T5G501
|
4.3
|
56.3
|
0.2
|
C3
|
B:T5G501
|
4.6
|
30.0
|
0.2
|
CD
|
B:GLN254
|
4.8
|
50.0
|
1.0
|
CE3
|
B:TRP217
|
4.8
|
40.4
|
1.0
|
CA
|
B:TRP217
|
4.9
|
42.9
|
1.0
|
CZ2
|
B:TRP217
|
5.0
|
41.4
|
1.0
|
O1
|
B:T5G501
|
5.0
|
59.6
|
0.2
|
|
Bromine binding site 6 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 6 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br501
b:43.1
occ:0.25
|
BR
|
B:T5G501
|
0.0
|
43.1
|
0.2
|
BR
|
B:T5G501
|
0.3
|
76.4
|
0.2
|
S
|
B:T5G501
|
0.4
|
30.0
|
0.2
|
O1
|
B:T5G501
|
1.3
|
30.0
|
0.2
|
N
|
B:T5G501
|
1.5
|
30.0
|
0.2
|
C3
|
B:T5G501
|
1.7
|
30.0
|
0.2
|
O
|
B:T5G501
|
1.9
|
30.0
|
0.2
|
C
|
B:T5G501
|
1.9
|
71.2
|
0.2
|
C
|
B:T5G501
|
1.9
|
43.1
|
0.2
|
C4
|
B:T5G501
|
2.5
|
30.0
|
0.2
|
C5
|
B:T5G501
|
2.7
|
74.0
|
0.2
|
C1
|
B:T5G501
|
2.8
|
43.6
|
0.2
|
C5
|
B:T5G501
|
2.8
|
42.8
|
0.2
|
C2
|
B:T5G501
|
2.9
|
30.0
|
0.2
|
C1
|
B:T5G501
|
2.9
|
71.3
|
0.2
|
BR
|
B:T5G501
|
3.4
|
51.2
|
0.2
|
CD2
|
B:LEU253
|
3.7
|
36.4
|
1.0
|
C5
|
B:T5G501
|
3.8
|
30.0
|
0.2
|
CG
|
B:LEU253
|
3.9
|
37.3
|
1.0
|
C4
|
B:T5G501
|
4.0
|
78.2
|
0.2
|
CB
|
B:LEU214
|
4.0
|
38.1
|
1.0
|
C1
|
B:T5G501
|
4.1
|
30.0
|
0.2
|
O
|
B:HOH626
|
4.1
|
48.7
|
1.0
|
C2
|
B:T5G501
|
4.1
|
44.1
|
0.2
|
C4
|
B:T5G501
|
4.1
|
43.4
|
0.2
|
C2
|
B:T5G501
|
4.2
|
72.0
|
0.2
|
O
|
B:MET210
|
4.2
|
44.9
|
1.0
|
CA
|
B:LEU214
|
4.3
|
41.5
|
1.0
|
CB
|
B:LEU253
|
4.4
|
36.7
|
1.0
|
C
|
B:T5G501
|
4.4
|
30.0
|
0.2
|
N
|
B:GLN254
|
4.4
|
41.8
|
1.0
|
N
|
B:LEU214
|
4.5
|
40.8
|
1.0
|
CD1
|
B:LEU214
|
4.5
|
41.3
|
1.0
|
CB
|
B:GLN254
|
4.5
|
43.8
|
1.0
|
C3
|
B:T5G501
|
4.6
|
81.5
|
0.2
|
C1
|
B:T5G501
|
4.6
|
50.8
|
0.2
|
C
|
B:T5G501
|
4.6
|
49.9
|
0.2
|
C3
|
B:T5G501
|
4.6
|
43.7
|
0.2
|
CA
|
B:GLN254
|
4.7
|
44.2
|
1.0
|
CG
|
B:LEU214
|
4.7
|
39.5
|
1.0
|
CG2
|
B:ILE213
|
4.8
|
41.1
|
1.0
|
C
|
B:LEU253
|
4.8
|
40.0
|
1.0
|
|
Bromine binding site 7 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 7 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br501
b:51.2
occ:0.25
|
BR
|
B:T5G501
|
0.0
|
51.2
|
0.2
|
C1
|
B:T5G501
|
0.9
|
30.0
|
0.2
|
C2
|
B:T5G501
|
1.1
|
30.0
|
0.2
|
C
|
B:T5G501
|
1.3
|
30.0
|
0.2
|
C3
|
B:T5G501
|
1.6
|
30.0
|
0.2
|
C5
|
B:T5G501
|
1.8
|
30.0
|
0.2
|
C
|
B:T5G501
|
1.9
|
49.9
|
0.2
|
C4
|
B:T5G501
|
1.9
|
30.0
|
0.2
|
C1
|
B:T5G501
|
2.8
|
50.8
|
0.2
|
C5
|
B:T5G501
|
2.8
|
49.6
|
0.2
|
BR
|
B:T5G501
|
3.1
|
30.0
|
0.2
|
BR
|
B:T5G501
|
3.3
|
76.4
|
0.2
|
BR
|
B:T5G501
|
3.4
|
43.1
|
0.2
|
S
|
B:T5G501
|
3.4
|
30.0
|
0.2
|
OE1
|
B:GLN254
|
3.7
|
52.2
|
1.0
|
CD
|
B:GLN254
|
3.8
|
50.0
|
1.0
|
O
|
B:T5G501
|
3.9
|
30.0
|
0.2
|
CB
|
B:TRP217
|
3.9
|
40.4
|
1.0
|
CG
|
B:TRP217
|
4.0
|
40.7
|
1.0
|
CD2
|
B:TRP217
|
4.0
|
38.7
|
1.0
|
CG
|
B:GLN254
|
4.0
|
44.5
|
1.0
|
CE3
|
B:TRP217
|
4.1
|
40.4
|
1.0
|
C2
|
B:T5G501
|
4.1
|
54.0
|
0.2
|
C4
|
B:T5G501
|
4.1
|
51.2
|
0.2
|
N
|
B:T5G501
|
4.1
|
30.0
|
0.2
|
CA
|
B:LEU214
|
4.2
|
41.5
|
1.0
|
O1
|
B:T5G501
|
4.2
|
30.0
|
0.2
|
C1
|
B:T5G501
|
4.3
|
43.6
|
0.2
|
CD1
|
B:LEU214
|
4.4
|
41.3
|
1.0
|
C
|
B:T5G501
|
4.4
|
43.1
|
0.2
|
NE2
|
B:GLN254
|
4.4
|
49.2
|
1.0
|
O
|
B:ILE213
|
4.5
|
44.7
|
1.0
|
CG2
|
B:ILE213
|
4.5
|
41.1
|
1.0
|
C
|
B:T5G501
|
4.5
|
71.2
|
0.2
|
CB
|
B:GLN254
|
4.5
|
43.8
|
1.0
|
N
|
B:LEU214
|
4.6
|
40.8
|
1.0
|
C3
|
B:T5G501
|
4.6
|
55.4
|
0.2
|
C
|
B:ILE213
|
4.7
|
43.7
|
1.0
|
CD1
|
B:TRP217
|
4.7
|
43.2
|
1.0
|
C5
|
B:T5G501
|
4.8
|
74.0
|
0.2
|
CB
|
B:LEU214
|
4.8
|
38.1
|
1.0
|
CE2
|
B:TRP217
|
4.8
|
41.3
|
1.0
|
CZ3
|
B:TRP217
|
4.9
|
39.7
|
1.0
|
|
Bromine binding site 8 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 8 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br501
b:76.4
occ:0.25
|
BR
|
B:T5G501
|
0.0
|
76.4
|
0.2
|
BR
|
B:T5G501
|
0.3
|
43.1
|
0.2
|
S
|
B:T5G501
|
0.5
|
30.0
|
0.2
|
O1
|
B:T5G501
|
1.1
|
30.0
|
0.2
|
C3
|
B:T5G501
|
1.7
|
30.0
|
0.2
|
C
|
B:T5G501
|
1.7
|
43.1
|
0.2
|
N
|
B:T5G501
|
1.8
|
30.0
|
0.2
|
O
|
B:T5G501
|
1.9
|
30.0
|
0.2
|
C
|
B:T5G501
|
1.9
|
71.2
|
0.2
|
C4
|
B:T5G501
|
2.4
|
30.0
|
0.2
|
C1
|
B:T5G501
|
2.6
|
43.6
|
0.2
|
C5
|
B:T5G501
|
2.8
|
42.8
|
0.2
|
C2
|
B:T5G501
|
2.8
|
30.0
|
0.2
|
C5
|
B:T5G501
|
2.8
|
74.0
|
0.2
|
C1
|
B:T5G501
|
2.9
|
71.3
|
0.2
|
BR
|
B:T5G501
|
3.3
|
51.2
|
0.2
|
C5
|
B:T5G501
|
3.7
|
30.0
|
0.2
|
O
|
B:HOH626
|
3.8
|
48.7
|
1.0
|
C2
|
B:T5G501
|
3.9
|
44.1
|
0.2
|
CD2
|
B:LEU253
|
3.9
|
36.4
|
1.0
|
C1
|
B:T5G501
|
4.0
|
30.0
|
0.2
|
CG
|
B:LEU253
|
4.0
|
37.3
|
1.0
|
C4
|
B:T5G501
|
4.0
|
43.4
|
0.2
|
C4
|
B:T5G501
|
4.1
|
78.2
|
0.2
|
C2
|
B:T5G501
|
4.2
|
72.0
|
0.2
|
CB
|
B:LEU214
|
4.2
|
38.1
|
1.0
|
CB
|
B:GLN254
|
4.2
|
43.8
|
1.0
|
N
|
B:GLN254
|
4.3
|
41.8
|
1.0
|
C
|
B:T5G501
|
4.4
|
30.0
|
0.2
|
CB
|
B:LEU253
|
4.4
|
36.7
|
1.0
|
C3
|
B:T5G501
|
4.5
|
43.7
|
0.2
|
CA
|
B:GLN254
|
4.5
|
44.2
|
1.0
|
C
|
B:T5G501
|
4.5
|
49.9
|
0.2
|
C1
|
B:T5G501
|
4.5
|
50.8
|
0.2
|
O
|
B:MET210
|
4.5
|
44.9
|
1.0
|
CD1
|
B:LEU214
|
4.5
|
41.3
|
1.0
|
CA
|
B:LEU214
|
4.6
|
41.5
|
1.0
|
C3
|
B:T5G501
|
4.6
|
81.5
|
0.2
|
C
|
B:LEU253
|
4.7
|
40.0
|
1.0
|
N
|
B:LEU214
|
4.7
|
40.8
|
1.0
|
CG
|
B:GLN254
|
4.8
|
44.5
|
1.0
|
CG
|
B:LEU214
|
4.9
|
39.5
|
1.0
|
O
|
B:ARG250
|
5.0
|
47.5
|
1.0
|
CG2
|
B:ILE213
|
5.0
|
41.1
|
1.0
|
|
Bromine binding site 9 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 9 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br502
b:117.6
occ:1.00
|
BR
|
B:T5G502
|
0.0
|
117.6
|
1.0
|
C
|
B:T5G502
|
1.9
|
113.7
|
1.0
|
C5
|
B:T5G502
|
2.8
|
108.6
|
1.0
|
C1
|
B:T5G502
|
2.8
|
111.7
|
1.0
|
O
|
A:LEU66
|
3.5
|
35.6
|
1.0
|
O
|
A:LEU67
|
3.9
|
38.4
|
1.0
|
N
|
A:ASP68
|
3.9
|
39.1
|
1.0
|
C
|
A:LEU67
|
3.9
|
36.8
|
1.0
|
CA
|
A:ASP68
|
4.0
|
42.8
|
1.0
|
CG
|
A:LEU66
|
4.1
|
34.5
|
1.0
|
C4
|
B:T5G502
|
4.1
|
101.2
|
1.0
|
C2
|
B:T5G502
|
4.1
|
111.7
|
1.0
|
C
|
A:LEU66
|
4.2
|
35.6
|
1.0
|
CD2
|
A:LEU66
|
4.3
|
33.2
|
1.0
|
CB
|
A:LYS56
|
4.4
|
50.9
|
1.0
|
CE
|
A:LYS56
|
4.4
|
60.0
|
1.0
|
C
|
A:ASP68
|
4.5
|
43.9
|
1.0
|
CB
|
A:LEU66
|
4.5
|
32.8
|
1.0
|
C3
|
B:T5G502
|
4.6
|
111.9
|
1.0
|
N
|
A:LEU67
|
4.7
|
35.6
|
1.0
|
CA
|
A:LEU67
|
4.7
|
35.6
|
1.0
|
N
|
A:VAL69
|
4.8
|
40.5
|
1.0
|
CG2
|
A:VAL69
|
4.9
|
39.5
|
1.0
|
O
|
A:ASP68
|
4.9
|
43.4
|
1.0
|
|
Bromine binding site 10 out
of 11 in 9et5
Go back to
Bromine Binding Sites List in 9et5
Bromine binding site 10 out
of 11 in the CDK2-Cyclin A in Complex with Fraglite 8
 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 8 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br501
b:76.5
occ:1.00
|
BR
|
C:T5G501
|
0.0
|
76.5
|
1.0
|
C
|
C:T5G501
|
1.9
|
69.9
|
1.0
|
C1
|
C:T5G501
|
2.8
|
59.1
|
1.0
|
C5
|
C:T5G501
|
2.8
|
62.8
|
1.0
|
O
|
C:LEU83
|
3.5
|
44.3
|
1.0
|
N
|
C:LEU83
|
3.5
|
42.1
|
1.0
|
CB
|
C:ALA31
|
3.8
|
35.1
|
1.0
|
CD1
|
C:PHE82
|
3.9
|
43.5
|
1.0
|
CA
|
C:PHE82
|
4.1
|
40.8
|
1.0
|
O
|
C:HOH652
|
4.1
|
53.8
|
1.0
|
C2
|
C:T5G501
|
4.1
|
63.5
|
1.0
|
CD1
|
C:ILE10
|
4.1
|
53.7
|
1.0
|
C4
|
C:T5G501
|
4.1
|
64.1
|
1.0
|
O
|
C:GLU81
|
4.2
|
42.9
|
1.0
|
CD1
|
C:LEU134
|
4.3
|
44.1
|
1.0
|
C
|
C:PHE82
|
4.3
|
40.5
|
1.0
|
C
|
C:LEU83
|
4.3
|
45.8
|
1.0
|
CA
|
C:LEU83
|
4.3
|
42.9
|
1.0
|
CE1
|
C:PHE82
|
4.4
|
43.9
|
1.0
|
C3
|
C:T5G501
|
4.6
|
66.9
|
1.0
|
CG
|
C:PHE82
|
4.6
|
44.1
|
1.0
|
CB
|
C:LEU83
|
4.7
|
42.5
|
1.0
|
CB
|
C:PHE82
|
4.8
|
42.7
|
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 12:54:03 2025
|