Receptor
PDB id Resolution Class Description Source Keywords
3UW5 1.71 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE BIR DOMAIN OF MLIAP BOUND TO GDC015 HOMO SAPIENS APOPTOSIS INHIBITOR BIR DOMAIN
Ref.: DISCOVERY OF A POTENT SMALL-MOLECULE ANTAGONIST OF OF APOPTOSIS (IAP) PROTEINS AND CLINICAL CANDIDATE TREATMENT OF CANCER (GDC-0152). J.MED.CHEM. V. 55 4101 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAA CHG PRO 0DQ Y:1;
Z:1;
 Valid;
Valid;
 none;
none;
 Ki = 0.014 uM
499.66 n/a O=C(N...
SO4 A:205;
B:206;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
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
3UW5 1.71 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE BIR DOMAIN OF MLIAP BOUND TO GDC015 HOMO SAPIENS APOPTOSIS INHIBITOR BIR DOMAIN
Ref.: DISCOVERY OF A POTENT SMALL-MOLECULE ANTAGONIST OF OF APOPTOSIS (IAP) PROTEINS AND CLINICAL CANDIDATE TREATMENT OF CANCER (GDC-0152). J.MED.CHEM. V. 55 4101 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 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 21 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 3.5 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.7 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 (2D)
Ligand no: 1; Ligand: MAA CHG PRO 0DQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MAA CHG PRO 0DQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MAA CHG PRO 0DQ; Similar ligands found: 2
No: Ligand Similarity coefficient
1 851 0.9733
2 516 0.8905
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UW5; Ligand: MAA CHG PRO 0DQ; 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: 3uw5.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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