Receptor
PDB id Resolution Class Description Source Keywords
2I3H 1.62 Å NON-ENZYME: CELL_CYCLE STRUCTURE OF AN ML-IAP/XIAP CHIMERA BOUND TO A 4-MER PEPTIDE (AVPW) HOMO SAPIENS ZINC BINDING PEPTIDE COMPLEX APOPTOSIS INHIBITION PEPTIDOMIMETIC SMALL MOLECULE DRUG DESIGN INHIBITOR/APOPTOSIS COMPLEX
Ref.: DESIGN, SYNTHESIS, AND BIOLOGICAL ACTIVITY OF A POTENT SMAC MIMETIC THAT SENSITIZES CANCER CELLS TO APOPTOSIS BY ANTAGONIZING IAPS. ACS CHEM.BIOL. V. 1 525 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA VAL PRO TRP C:1;
D:1;
 Valid;
Valid;
 none;
none;
 Ki = 0.04 uM
471.558 n/a O=C([...
BTB B:401;
 Invalid;
 none;
 submit data
209.24 C8 H19 N O5 C(CO)...
EDO B:301;
B:302;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
LI B:1002;
 Part of Protein;
 none;
 submit data
6.941 Li [Li+]
ZN A:1001;
B:1001;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TW6 1.71 Å NON-ENZYME: CELL_CYCLE STRUCTURE OF AN ML-IAP/XIAP CHIMERA BOUND TO A 9MER PEPTIDE FROM SMAC HOMO SAPIENS ZINC BINDING PEPTIDE COMPLEX APOPTOSIS INHIBITION INHIBITAPOPTOSIS COMPLEX
Ref.: ENGINEERING ML-IAP TO PRODUCE AN EXTRAORDINARILY PO CASPASE 9 INHIBITOR: IMPLICATIONS FOR SMAC-DEPENDEN ANTI-APOPTOTIC ACTIVITY OF ML-IAP BIOCHEM.J. V. 385 11 2005
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
2 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
3 3F7H - 419 C31 H42 N4 O3 C[C@@H](C(....
4 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
5 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
6 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
7 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 1OXN Ki = 2.1 uM ALA GLU ALA VAL PRO TRP LYS SER GLU n/a n/a
2 1OXQ Ki = 0.5 uM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
3 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
4 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
5 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
6 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
7 3F7H - 419 C31 H42 N4 O3 C[C@@H](C(....
8 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
9 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
10 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
11 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 2.1 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.1 nM 1BG C30 H45 N5 O3 C[C@@H](C(....
4 1OXQ Ki = 0.5 uM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
5 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
6 5OQW ic50 < 40 nM A4E C30 H43 F N5 O3 C[C@@H]1CN....
7 6H6R - FUE C32 H36 F N5 O2 C[C@@H]1CN....
8 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
9 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
10 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
11 3F7H - 419 C31 H42 N4 O3 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA VAL PRO TRP; Similar ligands found: 70
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA VAL PRO TRP 1 1
2 TRP PRO TRP 0.73913 0.912281
3 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.58209 0.933333
4 ACE LEU TRP TRP PRO ASP 0.550847 0.901639
5 ALA VAL PRO ALA 0.527473 0.839286
6 GLY SER ASP PRO TRP LYS 0.52 0.828125
7 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.52 0.949153
8 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.517986 0.933333
9 MDL 0.517544 0.742424
10 ALA VAL PRO ILE 0.515789 0.827586
11 ALA VAL PRO ILE ALA GLN LYS 0.510417 0.793103
12 ALA VAL PRO ILE ALA GLN LYS SER GLU 0.510417 0.793103
13 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.509934 0.811594
14 SER PRO LEU ASP SER LEU TRP TRP ILE 0.507463 0.835821
15 ASN GLN DPR TRP GLN 0.504065 0.85
16 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.496403 0.918033
17 TRP GLU TYR ILE PRO ASN VAL 0.492958 0.835821
18 PRO GLN PRO VAL ASP SER TRP VAL 0.489209 0.875
19 ARG PHE PRO LEU THR PHE GLY TRP 0.486667 0.788732
20 ALA VAL PRO ILE ALA GLN 0.486486 0.830508
21 THR LEU PRO TRP ASP LEU TRP THR THR 0.485075 0.861538
22 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.479452 0.767123
23 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.479167 0.916667
24 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.47482 0.859375
25 GLU PRO GLN ALA PRO TRP MET GLU 0.47482 0.859375
26 SER TRP PHE PRO 0.474576 0.84127
27 ASN ASP TRP LEU LEU PRO SER TYR 0.472603 0.8
28 ARG TYR PRO LEU THR PHE GLY TRP 0.464968 0.767123
29 PHE SER ASP PRO TRP GLY GLY 0.459854 0.815385
30 ALA THR PRO PHE GLN GLU 0.457944 0.816667
31 PRO GLY LEU TRP 0.456897 0.847458
32 ACE PRO TRP ALA THR CYS ASP SER NH2 0.456522 0.808824
33 LYS TRP 0.455446 0.77193
34 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.453947 0.808824
35 MET HIS PRO ALA GLN THR SER GLN TRP 0.451613 0.763889
36 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.451389 0.818182
37 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.451327 0.833333
38 TRP ASP ILE PRO PHE 0.451327 0.833333
39 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.446541 0.848485
40 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.446541 0.733333
41 IPF 0.442748 0.84127
42 PCA ASN TRP 0.441441 0.704918
43 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.44 0.848485
44 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.439024 0.767123
45 MET TRP ARG PRO TRP 0.438849 0.753623
46 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.438095 0.844828
47 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.434783 0.8
48 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.431193 0.830508
49 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.428571 0.743243
50 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.428571 0.723684
51 PCA GLN TRP 0.424779 0.758621
52 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.423529 0.746667
53 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.423077 0.848485
54 SER VAL PRO ILE 0.423077 0.765625
55 THR SER THR THR SER VAL ALA SER SER TRP 0.422764 0.6875
56 PCA LYS TRP 0.422414 0.79661
57 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.418182 0.705128
58 HIS PRO PHE 0.415929 0.87931
59 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.414474 0.823529
60 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.41358 0.823529
61 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.409938 0.903226
62 ACE PRO ALA PRO PHE 0.409091 0.847458
63 MET ASN TRP ASN ILE 0.408696 0.666667
64 PRO SER ARG TRP 0.408 0.691176
65 PTR VAL PRO MET LEU 0.407692 0.722222
66 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.405882 0.696203
67 PRO LEU PAT 0.405172 0.769231
68 ACE GLU TRP TRP TRP 0.40367 0.711864
69 ILE SER PRO ARG THR LEU ASP ALA TRP 0.402439 0.767123
70 TRP GLU GLU LEU 0.401786 0.775862
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback