Receptor
PDB id Resolution Class Description Source Keywords
6WI4 1.57 Å EC: 7.-.-.- CASPASES FROM SCLERACTINIAN CORAL PORITES ASTREOIDES CASPASE CORAL APOPTOSIS FUNCTIONAL DIVERGENCE SUBSTRATE SCARD-CASPASE CELL CYCLE
Ref.: CASPASES FROM SCLERACTINIAN CORAL SHOW UNIQUE REGUL FEATURES. J.BIOL.CHEM. V. 295 14578 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ASP GLU VAL ASP E:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
ACE ASP GLU VAL ASP ASP GLU VAL ASP E:2;
D:1;
 Invalid;
Invalid;
 none;
none;
 submit data
499.453 n/a O=C(N...
LYS LEU PHE SER PHE GLY GLY C:121;
 Valid;
 Atoms found LESS than expected: % Diff = 0.074;
 submit data
696.826 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6WI4 1.57 Å EC: 7.-.-.- CASPASES FROM SCLERACTINIAN CORAL PORITES ASTREOIDES CASPASE CORAL APOPTOSIS FUNCTIONAL DIVERGENCE SUBSTRATE SCARD-CASPASE CELL CYCLE
Ref.: CASPASES FROM SCLERACTINIAN CORAL SHOW UNIQUE REGUL FEATURES. J.BIOL.CHEM. V. 295 14578 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 6WI4 - LYS LEU PHE SER PHE GLY GLY n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 6WI4 - LYS LEU PHE SER PHE GLY GLY 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; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: LYS LEU PHE SER PHE GLY GLY; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS LEU PHE SER PHE GLY GLY 1 1
2 SER LEU ARG PHE LEU TYR GLU GLY 0.525424 0.758065
3 PHE LEU SER TYR LYS 0.509259 0.821429
4 ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN 0.490385 0.82
5 SER PHE ALA ASN GLY 0.49 0.823529
6 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.485437 0.86
7 LEU GLU PHE GLN GLY 0.480769 0.769231
8 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.472727 0.82
9 GLY ASN PHE LEU GLN SER ARG 0.466667 0.75
10 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.46281 0.818182
11 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.459677 0.836364
12 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.458716 0.724138
13 ASP PHE SER ILE 0.454545 0.823529
14 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.452381 0.758621
15 ARG GLN ALA ASN PHE LEU GLY LYS 0.446429 0.807692
16 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.446154 0.810345
17 PHE LEU SER THR LYS 0.445455 0.830189
18 ALA THR ARG ASN PHE SER GLY 0.445378 0.716667
19 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.444444 0.814815
20 PHE ARG TYR LEU GLY 0.439655 0.693548
21 HIS LEU TYR PHE SER SEP ASN 0.438462 0.633803
22 LEU VAL THR LEU VAL PHE VAL 0.435185 0.76
23 LYS VAL LEU PHE LEU ASP GLY 0.434783 0.807692
24 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.433071 0.68254
25 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.432203 0.777778
26 VAL TYR ARG SER LEU SEP PHE GLU 0.432203 0.7
27 ASP SER GLY PHE SER PHE GLY SER LYS 0.431579 0.836735
28 TYR GLY GLY PHE LEU 0.431193 0.814815
29 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.430769 0.807018
30 ACE LEU PHE PHE GLK CF0 GLU 0.43 0.703704
31 SER LEU PHE ASN THR VAL ALA THR LEU 0.429752 0.792453
32 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.427419 0.779661
33 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.42623 0.833333
34 SER GLY ILE PHE LEU GLU THR SER 0.426087 0.830189
35 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.423077 0.867925
36 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.422535 0.71875
37 GLY ASN TYR SER PHE TYR ALA LEU 0.422414 0.821429
38 SER LEU PHE ASN THR ILE ALA VAL LEU 0.421875 0.846154
39 ACE SER LEU ASN PHE 0.421569 0.792453
40 LEU SER PRO ASP SER PHE LEU ASN ASP 0.421053 0.816327
41 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.421053 0.827586
42 LYS LEU LEU PHE 0.42 0.745098
43 ALA GLN PHE SER ALA SER ALA SER ARG 0.418803 0.711864
44 MET PHE SER ILE ASP ASN ILE LEU ALA 0.418605 0.758621
45 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.415385 0.8
46 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.412844 0.784314
47 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.411765 0.68254
48 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.411765 0.651515
49 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.41129 0.94
50 GLU ASN LEU TYR PHE GLN 0.410256 0.719298
51 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.409091 0.789474
52 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.407895 0.657143
53 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.405797 0.666667
54 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.405797 0.666667
55 PHE LEU ALA TYR LYS 0.405172 0.75
56 SER SER ILE GLU PHE ALA ARG LEU 0.401515 0.762712
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ASP GLU VAL ASP; Similar ligands found: 3
No: Ligand Similarity coefficient
1 ACE ASP GLU VAL ASP 1.0000
2 ACE ASP GLU VAL ASP 0QE 0.9796
3 ACE VAL GLU ILE ASA 0.9162
Ligand no: 2; Ligand: LYS LEU PHE SER PHE GLY GLY; 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 : 6WI4; Ligand: LYS LEU PHE SER PHE GLY GLY; 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: 6wi4.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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