Receptor
PDB id Resolution Class Description Source Keywords
2J30 1.4 Å EC: 3.4.22.56 THE ROLE OF LOOP BUNDLE HYDROGEN BONDS IN THE MATURATION AND OF (PRO)CASPASE-3 HOMO SAPIENS HYDROLASE PRO-CASPASE3 THIOL PROTEASE HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: ROLE OF LOOP BUNDLE HYDROGEN BONDS IN THE MATURATIO ACTIVITY OF (PRO)CASPASE-3. BIOCHEMISTRY V. 45 13249 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ASP GLU VAL ASP 0QE B:1;
Valid;
none;
submit data
515.496 n/a O=C(N...
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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, DERIVATIVE INHIBITORS HOMO SAPIENS CASPASE-3 ISOQUINOLINE-1 3 4-TRIONE DERIVATIVES INACTIVAPROTEIN-INHIBITOR COMPLEX APOPTOSIS CYTOPLASM HYDROLASEPHOSPHOPROTEIN POLYMORPHISM PROTEASE S-NITROSYLATION THPROTEASE ZYMOGEN
Ref.: ISOQUINOLINE-1,3,4-TRIONE DERIVATIVES INACTIVATE CA 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 3 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 = 149 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 2 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 = 149 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 (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 6WI4 - LYS LEU PHE SER PHE GLY GLY n/a n/a
2 5IAR - ACE ASP GLU VAL ASP 0QE DTT n/a n/a
3 4EHF - ACE ASP GLU VAL ASP 0QE n/a n/a
4 4QUL - ACE ASP GLU VAL ASP 0QE n/a n/a
5 5IBR - ACE ASP GLU VAL ASP 0QE n/a n/a
6 4QUB - ACE ASP GLU VAL ASP 0QE n/a n/a
7 4QUA - ACE ASP GLU VAL ASP 0QE n/a n/a
8 4QTX - ACE ASP GLU VAL ASP 0QE n/a n/a
9 5IAS - ACE ASP GLU VAL ASP 0QE n/a n/a
10 4QUJ - ACE ASP GLU VAL ASP 0QE n/a n/a
11 4QU0 - ACE ASP GLU VAL ASP 0QE n/a n/a
12 4EHA - ACE ASP GLU VAL ASP 0QE n/a n/a
13 4QUI - ACE ASP GLU VAL ASP 0QE n/a n/a
14 5IAE - ACE ASP GLU VAL ASP 0QE n/a n/a
15 5I9T - ACE ASP GLU VAL ASP 0QE n/a n/a
16 5IAB - ACE ASP GLU VAL ASP 0QE n/a n/a
17 4QUD - ACE ASP GLU VAL ASP 0QE n/a n/a
18 4QU8 - ACE ASP GLU VAL ASP 0QE n/a n/a
19 4QU5 - ACE ASP GLU VAL ASP 0QE n/a n/a
20 5IAG - ASP ASP ASP MET n/a n/a
21 5IAK - ACE ASP GLU VAL ASP 0QE n/a n/a
22 4EHL - ACE ASP GLU VAL ASP 0QE n/a n/a
23 4QUE - ACE ASP GLU VAL ASP 0QE n/a n/a
24 4EHH - ACE ASP GLU VAL ASP 0QE n/a n/a
25 4EHK - ACE ASP GLU VAL ASP 0QE n/a n/a
26 5I9B - ACE ASP GLU VAL ASP 0QE n/a n/a
27 4EHD - ACE ASP GLU VAL ASP 0QE n/a n/a
28 4EHN - ACE ASP GLU VAL ASP 0QE n/a n/a
29 5IBP - ACE ASP GLU VAL ASP 0QE n/a n/a
30 4QUH - ACE ASP GLU VAL ASP 0QE n/a n/a
31 5IAJ - ACE ASP GLU VAL ASP 0QE n/a n/a
32 4QU9 - ACE ASP GLU VAL ASP 0QE n/a n/a
33 4QUG - ACE ASP GLU VAL ASP 0QE n/a n/a
34 5IBC - ACE ASP GLU VAL ASP 0QE n/a n/a
35 4N6G - 2GQ C13 H14 N2 O c1ccc2c(c1....
36 4NBL Kd = 0.47 uM 2J6 C16 H13 F N4 O c1cc(c(nc1....
37 3S70 - ACE VAL GLU ILE ASA n/a n/a
38 4N7M Kd = 3.4 uM 2GQ C13 H14 N2 O c1ccc2c(c1....
39 4NBN Kd = 44 uM 2J7 C18 H18 N4 O2 c1ccc(c(c1....
40 4HVA Kd = 1.3 uM 4HV C23 H22 N2 O5 COc1ccc(cc....
41 4N7J - 2GQ C13 H14 N2 O c1ccc2c(c1....
42 4N5D Kd = 607 uM 2FQ C9 H10 N4 O Cc1ncc2c(n....
43 4NBK Kd = 136 uM 2J5 C13 H14 N2 O Cc1cccnc1N....
44 3PD1 - ACE ASP GLU VAL ASP 0QE n/a n/a
45 2J33 - ACE ASP GLU VAL ASP 0QE n/a n/a
46 3PD0 - ACE ASP GLU VAL ASP 0QE n/a n/a
47 2J30 - ACE ASP GLU VAL ASP 0QE n/a n/a
48 3ITN - ACE ASP GLU VAL ASP 0QE n/a n/a
49 4QTY - ACE ASP GLU VAL ASP 0QE n/a n/a
50 2J32 - ACE ASP GLU VAL ASP 0QE n/a n/a
51 3PCX - ACE ASP GLU VAL ASP 0QE n/a n/a
52 3DEH ic50 = 149 nM RXA C9 H5 N O3 c1ccc2c(c1....
53 2J31 - ACE ASP GLU VAL ASP 0QE n/a n/a
54 3DEK ic50 = 27 nM RXD C21 H18 F N3 O6 c1cc(cc(c1....
55 5JFT - ACE ASP GLU VAL ASP 0QE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE ASP GLU VAL ASP 0QE; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ASP GLU VAL ASP 0QE 1 1
2 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.681159 0.925
3 ACE ASP GLU VAL ASP 0QE DTT 0.630952 0.754717
4 ACE MET GLU GLU VAL ASP 0.578947 0.782609
5 ALA GLU ASP ASP VAL GLU 0.546667 0.857143
6 ACE ASP GLU 0.53125 0.8
7 ACE THR GLU ASP VAL VAL CYS CYS 0.529412 0.822222
8 ASP THR GLU MET GLU GLU VAL ASP 0.470588 0.729167
9 ACE MET GLU GLU VAL PHE 0.466667 0.714286
10 PRO THR VAL GLU GLU VAL ASP 0.461538 0.685185
11 ACE VAL GLU ILE ASA 0.457831 0.809524
12 ACE ASP LEU GLN THR SER ILE 0.446809 0.791667
13 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.441558 0.782609
14 ARG GLU ASP GLN GLU THR ALA VAL 0.43617 0.840909
15 ALA SER ASN GLU ASP MET GLU THR MET 0.43299 0.730769
16 GLU GLU ILE ASP VAL VAL SER VAL 0.421053 0.734694
17 ACE ILE GLU SER THR GLU ILE 0.420455 0.75
18 GLY ASP GLU GLU THR GLY GLU 0.414894 0.729167
19 ALA ILE GLU THR ASA 0.413793 0.8
20 ACE MET LEU SER VAL GLU GLU GLU GLY 0.412371 0.711538
21 ALA SER ASN GLU ASN MET GLU THR MET 0.40625 0.730769
22 GLY SER LYS MET GLU GLU VAL ASP 0.4 0.672727
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ASP GLU VAL ASP 0QE; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ACE ASP GLU VAL ASP 0.9796
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DEK; Ligand: RXD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3dek.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3DEK; Ligand: RXD; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3dek.bio3) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 1SC3 MLI 35.2273
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