Receptor
PDB id Resolution Class Description Source Keywords
3DEK 2.4 Å EC: 3.4.22.56 CRYSTAL STRUCTURES OF CASPASE-3 WITH BOUND ISOQUINOLINE-1,3, 4-TRIONE DERIVATIVE INHIBITORS HOMO SAPIENS CASPASE-3 ISOQUINOLINE-1 3 4-TRIONE DERIVATIVES INACTIVATION PROTEIN-INHIBITOR COMPLEX APOPTOSIS CYTOPLASM HYDROLASE PHOSPHOPROTEIN POLYMORPHISM PROTEASE S-NITROSYLATION THIOL PROTEASE ZYMOGEN
Ref.: ISOQUINOLINE-1,3,4-TRIONE DERIVATIVES INACTIVATE CASPASE-3 BY GENERATION OF REACTIVE OXYGEN SPECIES J.BIOL.CHEM. V. 283 30205 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RXD A:300;
Valid;
none;
ic50 = 27 nM
427.383 C21 H18 F N3 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DEK 2.4 Å EC: 3.4.22.56 CRYSTAL STRUCTURES OF CASPASE-3 WITH BOUND ISOQUINOLINE-1,3, 4-TRIONE DERIVATIVE INHIBITORS HOMO SAPIENS CASPASE-3 ISOQUINOLINE-1 3 4-TRIONE DERIVATIVES INACTIVATION PROTEIN-INHIBITOR COMPLEX APOPTOSIS CYTOPLASM HYDROLASE PHOSPHOPROTEIN POLYMORPHISM PROTEASE S-NITROSYLATION THIOL PROTEASE ZYMOGEN
Ref.: ISOQUINOLINE-1,3,4-TRIONE DERIVATIVES INACTIVATE CASPASE-3 BY GENERATION OF REACTIVE OXYGEN SPECIES J.BIOL.CHEM. V. 283 30205 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
2 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
3 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
4 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
5 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
7 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
8 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
9 3DEH ic50 = 148 nM RXA C9 H5 N O3 c1ccc2c(c1....
10 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
11 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
70% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5IAR - ACE ASP GLU VAL ASP 0QE DTT n/a n/a
2 4EHF - ACE ASP GLU VAL ASP 0QE n/a n/a
3 4QUL - ACE ASP GLU VAL ASP 0QE n/a n/a
4 5IBR - ACE ASP GLU VAL ASP 0QE n/a n/a
5 4QUB - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QUA - ACE ASP GLU VAL ASP 0QE n/a n/a
7 4QTX - ACE ASP GLU VAL ASP 0QE n/a n/a
8 5IAS - ACE ASP GLU VAL ASP 0QE n/a n/a
9 4QUJ - ACE ASP GLU VAL ASP 0QE n/a n/a
10 4QU0 - ACE ASP GLU VAL ASP 0QE n/a n/a
11 4EHA - ACE ASP GLU VAL ASP 0QE n/a n/a
12 4QUI - ACE ASP GLU VAL ASP 0QE n/a n/a
13 5IAE - ACE ASP GLU VAL ASP 0QE n/a n/a
14 5I9T - ACE ASP GLU VAL ASP 0QE n/a n/a
15 5IAB - ACE ASP GLU VAL ASP 0QE n/a n/a
16 4QUD - ACE ASP GLU VAL ASP 0QE n/a n/a
17 4QU8 - ACE ASP GLU VAL ASP 0QE n/a n/a
18 4QU5 - ACE ASP GLU VAL ASP 0QE n/a n/a
19 5IAG - ASP ASP ASP MET n/a n/a
20 5IAK - ACE ASP GLU VAL ASP 0QE n/a n/a
21 4EHL - ACE ASP GLU VAL ASP 0QE n/a n/a
22 4QUE - ACE ASP GLU VAL ASP 0QE n/a n/a
23 4EHH - ACE ASP GLU VAL ASP 0QE n/a n/a
24 4EHK - ACE ASP GLU VAL ASP 0QE n/a n/a
25 5I9B - ACE ASP GLU VAL ASP 0QE n/a n/a
26 4EHD - ACE ASP GLU VAL ASP 0QE n/a n/a
27 4EHN - ACE ASP GLU VAL ASP 0QE n/a n/a
28 5IBP - ACE ASP GLU VAL ASP 0QE n/a n/a
29 4QUH - ACE ASP GLU VAL ASP 0QE n/a n/a
30 5IAJ - ACE ASP GLU VAL ASP 0QE n/a n/a
31 4QU9 - ACE ASP GLU VAL ASP 0QE n/a n/a
32 4QUG - ACE ASP GLU VAL ASP 0QE n/a n/a
33 5IBC - ACE ASP GLU VAL ASP 0QE n/a n/a
34 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
35 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
36 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
37 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
38 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
39 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
40 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
41 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
42 3DEH ic50 = 148 nM RXA C9 H5 N O3 c1ccc2c(c1....
43 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
44 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
45 5JFT - ACE ASP GLU VAL ASP 0QE n/a n/a
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5IAR - ACE ASP GLU VAL ASP 0QE DTT n/a n/a
2 4EHF - ACE ASP GLU VAL ASP 0QE n/a n/a
3 4QUL - ACE ASP GLU VAL ASP 0QE n/a n/a
4 5IBR - ACE ASP GLU VAL ASP 0QE n/a n/a
5 4QUB - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QUA - ACE ASP GLU VAL ASP 0QE n/a n/a
7 4QTX - ACE ASP GLU VAL ASP 0QE n/a n/a
8 5IAS - ACE ASP GLU VAL ASP 0QE n/a n/a
9 4QUJ - ACE ASP GLU VAL ASP 0QE n/a n/a
10 4QU0 - ACE ASP GLU VAL ASP 0QE n/a n/a
11 4EHA - ACE ASP GLU VAL ASP 0QE n/a n/a
12 4QUI - ACE ASP GLU VAL ASP 0QE n/a n/a
13 5IAE - ACE ASP GLU VAL ASP 0QE n/a n/a
14 5I9T - ACE ASP GLU VAL ASP 0QE n/a n/a
15 5IAB - ACE ASP GLU VAL ASP 0QE n/a n/a
16 4QUD - ACE ASP GLU VAL ASP 0QE n/a n/a
17 4QU8 - ACE ASP GLU VAL ASP 0QE n/a n/a
18 4QU5 - ACE ASP GLU VAL ASP 0QE n/a n/a
19 5IAG - ASP ASP ASP MET n/a n/a
20 5IAK - ACE ASP GLU VAL ASP 0QE n/a n/a
21 4EHL - ACE ASP GLU VAL ASP 0QE n/a n/a
22 4QUE - ACE ASP GLU VAL ASP 0QE n/a n/a
23 4EHH - ACE ASP GLU VAL ASP 0QE n/a n/a
24 4EHK - ACE ASP GLU VAL ASP 0QE n/a n/a
25 5I9B - ACE ASP GLU VAL ASP 0QE n/a n/a
26 4EHD - ACE ASP GLU VAL ASP 0QE n/a n/a
27 4EHN - ACE ASP GLU VAL ASP 0QE n/a n/a
28 5IBP - ACE ASP GLU VAL ASP 0QE n/a n/a
29 4QUH - ACE ASP GLU VAL ASP 0QE n/a n/a
30 5IAJ - ACE ASP GLU VAL ASP 0QE n/a n/a
31 4QU9 - ACE ASP GLU VAL ASP 0QE n/a n/a
32 4QUG - ACE ASP GLU VAL ASP 0QE n/a n/a
33 5IBC - ACE ASP GLU VAL ASP 0QE n/a n/a
34 4N6G - 2GQ C13 H14 N2 O c1ccc2c(c1....
35 4NBL Kd = 0.47 uM 2J6 C16 H13 F N4 O c1cc(c(nc1....
36 3S70 - ACE VAL GLU ILE ASA n/a n/a
37 4N7M Kd = 3.4 uM 2GQ C13 H14 N2 O c1ccc2c(c1....
38 4NBN Kd = 44 uM 2J7 C18 H18 N4 O2 c1ccc(c(c1....
39 4HVA ic50 = 0.011 uM 4HV C23 H22 N2 O5 COc1ccc(cc....
40 4N7J - 2GQ C13 H14 N2 O c1ccc2c(c1....
41 4N5D Kd = 607 uM 2FQ C9 H10 N4 O Cc1ncc2c(n....
42 4NBK Kd = 136 uM 2J5 C13 H14 N2 O Cc1cccnc1N....
43 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
44 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
45 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
46 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
47 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
48 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
49 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
50 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
51 3DEH ic50 = 148 nM RXA C9 H5 N O3 c1ccc2c(c1....
52 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
53 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
54 5JFT - ACE ASP GLU VAL ASP 0QE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RXD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RXD 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DEK; Ligand: RXD; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 3dek.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JOC ITP 0.03694 0.40872 None
2 2Z9I GLY ALA THR VAL 0.03222 0.40164 2.40964
3 3PA8 621 0.0007297 0.48848 2.81124
4 3SJK LYS PRO VAL LEU ARG THR ALA 0.002835 0.46413 3.15789
5 1GMN IDS SGN IDS SGN IDS 0.02312 0.41297 4.91803
6 5LUB 3Y7 0.0002298 0.51974 5.62249
7 1CEB AMH 0.01893 0.40909 9.09091
8 2IDO TMP 0.02631 0.41032 9.63855
9 1PVC ILE SER GLU VAL 0.01447 0.42047 11.7647
10 3I7V B4P 0.0009767 0.46738 13.4328
11 1XX6 ADP 0.03219 0.40457 17.2775
12 3R5J ACE ALA ASP VAL ALA ASA 0.000000004596 0.67286 48.75
Pocket No.: 2; Query (leader) PDB : 3DEK; Ligand: RXD; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 3dek.bio3) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.01926 0.4245 2.81124
2 4ZXA H8N 0.03775 0.40138 3.21285
3 4C2C ALA ALA ALA 0.02179 0.41199 4.01606
4 1FQK ALF 0.02578 0.41638 12.2449
5 1FQJ ALF 0.03403 0.40953 21.4286
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