Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA VAL PRO ILE ALA GLN LYS SER GLU C:1;
D:1;
 Valid;
Valid;
 none;
none;
 Ki = 0.34 nM
383.513 n/a O=C(N...
BTB B:331;
 Invalid;
 none;
 submit data
209.24 C8 H19 N O5 C(CO)...
EDO B:441;
B:442;
 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 ILE ALA GLN LYS SER GLU; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA VAL PRO ILE ALA GLN LYS 1 1
2 ALA VAL PRO ILE ALA GLN LYS SER GLU 1 1
3 ALA VAL PRO ILE 0.728571 0.96
4 ALA VAL PRO ALA 0.681159 0.9
5 SER VAL PRO ILE 0.582278 0.842105
6 ALA VAL PRO ILE ALA GLN 0.56044 0.923077
7 ALA VAL PRO TRP 0.510417 0.793103
8 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.494382 0.886792
9 ASP SER THR THR PRO ALA PRO THR 0.482759 0.758621
10 ILE PRO ILE 0.480519 0.92
11 ALA THR PRO PHE GLN GLU 0.461538 0.803571
12 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.453608 0.854545
13 TRP ASP ILE PRO PHE 0.453608 0.854545
14 ALA PRO THR 0.434211 0.814815
15 389 0.422222 0.849057
16 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.422222 0.867925
17 SER SER GLY LYS VAL PRO LEU 0.420561 0.79661
18 GLU ARG THR ILE PRO ILE THR ARG GLU 0.419643 0.734375
19 VAL PRO PRO PRO VAL PRO PRO PRO PRO SER 0.419355 0.807018
20 ASN LEU VAL PRO THR VAL ALA THR VAL 0.409091 0.79661
21 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.407407 0.770492
22 ASN LEU VAL PRO SER VAL ALA THR VAL 0.40708 0.770492
23 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.405405 0.79661
24 SER SER GLY LYS VAL PRO LEU SER 0.405405 0.783333
25 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.4 0.71875
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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