Receptor
PDB id Resolution Class Description Source Keywords
2ycq 2.05 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF CHECKPOINT KINASE 2 IN COMPLEX WITH INH PV1115 HOMO SAPIENS TRANSFERASE ANTICANCER DRUG DESIGN
Ref.: STRUCTURAL CHARACTERIZATION OF INHIBITOR COMPLEXES CHECKPOINT KINASE 2 (CHK2), A DRUG TARGET FOR CANCE THERAPY. J.STRUCT.BIOL. V. 176 292 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NO3 A:601;
 Invalid;
 none;
 submit data
62.005 N O3 [N+](...
UPX A:600;
 Valid;
 none;
 ic50 = 0.14 nM
403.394 C20 H17 N7 O3 C/C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XK9 2.35 Å EC: 2.7.11.1 STRUCTURAL ANALYSIS OF CHECKPOINT KINASE 2 (CHK2) IN COMPLEX INHIBITOR PV1533 HOMO SAPIENS STRUCTURE-BASED DRUG DESIGN TRANSFERASE
Ref.: STRUCTURAL CHARACTERIZATION OF INHIBITOR COMPLEXES CHECKPOINT KINASE 2 (CHK2), A DRUG TARGET FOR CANCE THERAPY. J.STRUCT.BIOL. V. 176 292 2011
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 2YCQ ic50 = 0.14 nM UPX C20 H17 N7 O3 C/C(=NNc1[....
2 2W7X ic50 = 24 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
3 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
4 2YCF ic50 = 0.03 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
5 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
6 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
7 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
8 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
9 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
10 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
11 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
12 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
13 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
14 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
15 2XBJ ic50 = 0.003 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
16 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
17 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
18 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 2YCQ ic50 = 0.14 nM UPX C20 H17 N7 O3 C/C(=NNc1[....
2 2W7X ic50 = 24 nM D1A C18 H17 N7 O3 [H]/N=C(N)....
3 4A9U - A9U C27 H28 N4 O2 c1ccc(cc1)....
4 2YCF ic50 = 0.03 nM YCF C19 H24 N10 O3 [H]/N=C(N/....
5 4BDI ic50 = 227.7 uM HAU C14 H19 N3 O2 Cc1ccc(nc1....
6 2YCR ic50 = 69.6 nM HCW C23 H28 N10 O C/C(=NNC1=....
7 2WTJ ic50 = 0.7 uM WTJ C16 H20 N4 O3 S CN(C)CCNC(....
8 4BDB ic50 = 85.6 uM ODO C8 H9 N O3 C/C(=NO)/c....
9 2YIT ic50 = 0.29 nM YIT C21 H24 N6 O2 CCC/C(=NNC....
10 2W0J ic50 = 240 nM ZAT C19 H24 N10 O [H]/N=C(N)....
11 2XK9 ic50 = 0.03 nM XK9 C18 H17 N7 O4 C/C(=NNC(=....
12 2YCS ic50 = 1.36 nM NXP C18 H18 N6 O C/C(=NNC(=....
13 2WTI ic50 = 0.092 uM WTI C18 H15 N3 O3 S c1cc(ccc1c....
14 2YIR ic50 = 0.17 nM YIR C20 H19 N7 O3 [H]/N=C(N)....
15 2XBJ ic50 = 0.003 uM XBJ C23 H27 F N4 O4 CC(C)([C@@....
16 2XM9 ic50 = 0.009 uM LWH C21 H20 N6 O c1ccc2c(c1....
17 2YIQ ic50 = 12.67 nM YIQ C20 H19 N7 O C/C(=NNC(=....
18 2CN5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 2YCQ ic50 = 0.14 nM UPX C20 H17 N7 O3 C/C(=NNc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UPX; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 UPX 1 1
2 D1A 0.648352 0.965517
3 XK9 0.634409 0.949153
4 YIR 0.419643 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: UPX; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NXP 0.8893
2 YIQ 0.8710
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XK9; Ligand: XK9; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 2xk9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 6JUX C9U 29.4314
2 4FL3 ANP 31.3665
3 5T8O 76Z 31.677
4 2H8H H8H 34.472
5 5MJA 7O3 34.7541
6 5CEO 50D 36.3333
7 3ALN ANP 37.8882
8 3SRV S19 38.2671
9 2BDJ HET 40.8602
10 4H3P ANP 43.4783
11 6FYV 3NG 43.4783
12 6FYL 3NG 44.0994
13 4CFU 2WC 45.5446
14 3SXS PP2 46.2687
15 4UX9 ANP 46.2733
16 3BU5 ATP 46.6667
Pocket No.: 2; Query (leader) PDB : 2XK9; Ligand: XK9; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2xk9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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