Receptor
PDB id Resolution Class Description Source Keywords
4nbl 1.76 Å EC: 3.4.22.59 TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPA HOMO SAPIENS PROCASPSE-6 CASPASE-6 ZYMOGEN ALLOSTERIC STRUCTURE BASED DESIGN CASPASE CYSTEINE PROTEASE HYDROLASE-HYDROLASE INHCOMPLEX
Ref.: TAILORING SMALL MOLECULES FOR AN ALLOSTERIC SITE ON PROCASPASE-6. CHEMMEDCHEM V. 9 73 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:403;
B:403;
A:402;
B:401;
B:402;
A:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
2J6 A:401;
 Valid;
 none;
 Kd = 0.47 uM
296.299 C16 H13 F N4 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HVA 2.07 Å EC: 3.4.22.59 MECHANISTIC AND STRUCTURAL UNDERSTANDING OF UNCOMPETITIVE IN OF CASPASE-6 HOMO SAPIENS CASPASE-6 ACTIVE VEID UNCOMPETITIVE INHIBITION TERNARY CCASPASE PROTEASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MECHANISTIC AND STRUCTURAL UNDERSTANDING OF UNCOMPE INHIBITORS OF CASPASE-6. PLOS ONE V. 7 50864 2012
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4N6G - 2GQ C13 H14 N2 O c1ccc2c(c1....
2 4NBL Kd = 0.47 uM 2J6 C16 H13 F N4 O c1cc(c(nc1....
3 3S70 - ACE VAL GLU ILE ASA n/a n/a
4 4N7M Kd = 3.4 uM 2GQ C13 H14 N2 O c1ccc2c(c1....
5 4NBN Kd = 44 uM 2J7 C18 H18 N4 O2 c1ccc(c(c1....
6 4HVA Kd = 1.3 uM 4HV C23 H22 N2 O5 COc1ccc(cc....
7 4N7J - 2GQ C13 H14 N2 O c1ccc2c(c1....
8 4N5D Kd = 607 uM 2FQ C9 H10 N4 O Cc1ncc2c(n....
9 4NBK Kd = 136 uM 2J5 C13 H14 N2 O Cc1cccnc1N....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4N6G - 2GQ C13 H14 N2 O c1ccc2c(c1....
2 4NBL Kd = 0.47 uM 2J6 C16 H13 F N4 O c1cc(c(nc1....
3 3S70 - ACE VAL GLU ILE ASA n/a n/a
4 4N7M Kd = 3.4 uM 2GQ C13 H14 N2 O c1ccc2c(c1....
5 4NBN Kd = 44 uM 2J7 C18 H18 N4 O2 c1ccc(c(c1....
6 4HVA Kd = 1.3 uM 4HV C23 H22 N2 O5 COc1ccc(cc....
7 4N7J - 2GQ C13 H14 N2 O c1ccc2c(c1....
8 4N5D Kd = 607 uM 2FQ C9 H10 N4 O Cc1ncc2c(n....
9 4NBK Kd = 136 uM 2J5 C13 H14 N2 O Cc1cccnc1N....
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: 2J6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2J6 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2J6; Similar ligands found: 20
No: Ligand Similarity coefficient
1 LVE 0.9067
2 GDK 0.9049
3 JO2 0.8957
4 74Z 0.8819
5 FGQ 0.8808
6 TV2 0.8754
7 GKW 0.8753
8 IM4 0.8744
9 R75 0.8739
10 QC1 0.8713
11 JDE 0.8667
12 8IP 0.8666
13 21X 0.8665
14 FVV 0.8663
15 4Y2 0.8652
16 HAJ 0.8609
17 3RA 0.8594
18 DLZ 0.8549
19 UNM 0.8547
20 QD0 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HVA; Ligand: 4HV; 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: 4hva.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HVA; Ligand: 4HV; 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: 4hva.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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