Receptor
PDB id Resolution Class Description Source Keywords
5IAR 1.76 Å EC: 3.4.22.56 CASPASE 3 V266W HOMO SAPIENS ALLOSTERY SATURATION MUTAGENESIS CONFORMATIONAL SELECTIONENSEMBLE PROTEIN SOLVATION PROTEIN STRUCTURE PROTEIN DYNHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: TUNABLE ALLOSTERIC LIBRARY OF CASPASE-3 IDENTIFIES BETWEEN CONSERVED WATER MOLECULES AND CONFORMATIONA SELECTION. PROC.NATL.ACAD.SCI.USA V. 113 E6080 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ASP GLU VAL ASP 0QE DTT B:1;
 Valid;
 none;
 submit data
667.734 n/a S(OC(...
NA A:301;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IBP 1.38 Å EC: 3.4.22.56 CASPASE 3 V266M HOMO SAPIENS ALLOSTERY SATURATION MUTAGENESIS CONFORMATIONAL SELECTIONENSEMBLE PROTEIN SOLVATION PROTEIN STRUCTURE PROTEIN DYNHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: TUNABLE ALLOSTERIC LIBRARY OF CASPASE-3 IDENTIFIES BETWEEN CONSERVED WATER MOLECULES AND CONFORMATIONA SELECTION. PROC.NATL.ACAD.SCI.USA V. 113 E6080 2016
Members (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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
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 DTT; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ASP GLU VAL ASP 0QE DTT 1 1
2 ACE ASP GLU VAL ASP 0QE 0.630952 0.754717
3 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.534091 0.698113
4 ACE MET GLU GLU VAL ASP 0.478723 0.666667
5 ACE THR GLU ASP VAL VAL CYS CYS 0.475248 0.792453
6 ALA GLU ASP ASP VAL GLU 0.451613 0.654545
7 ACE ASP GLU 0.409639 0.603774
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ASP GLU VAL ASP 0QE DTT; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IBP; Ligand: ACE ASP GLU VAL ASP 0QE; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5ibp.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3R5J ACE ALA ASP VAL ALA ASA 49.375
2 3R5J ACE ALA ASP VAL ALA ASA 49.375
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