Receptor
PDB id Resolution Class Description Source Keywords
1XB0 2.2 Å NON-ENZYME: CELL_CYCLE STRUCTURE OF THE BIR DOMAIN OF IAP-LIKE PROTEIN 2 HOMO SAPIENS SMAC DIABLO APOPTOSIS CASPASE INHIBITION XIAP
Ref.: THE BIR DOMAIN OF IAP-LIKE PROTEIN 2 IS CONFORMATIONALLY UNSTABLE: IMPLICATIONS FOR CASPASE INHIBITION BIOCHEM.J. V. 385 1 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA VAL PRO ILE ALA GLN LYS G:901;
H:901;
I:901;
J:901;
K:901;
L:901;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
383.513 n/a O=C(N...
ZN A:400;
A:401;
A:403;
A:902;
B:402;
B:500;
B:501;
B:503;
C:502;
C:600;
C:601;
C:603;
D:602;
D:700;
D:701;
D:703;
E:702;
E:800;
E:801;
E:803;
F:802;
F:900;
F:901;
F:903;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XB0 2.2 Å NON-ENZYME: CELL_CYCLE STRUCTURE OF THE BIR DOMAIN OF IAP-LIKE PROTEIN 2 HOMO SAPIENS SMAC DIABLO APOPTOSIS CASPASE INHIBITION XIAP
Ref.: THE BIR DOMAIN OF IAP-LIKE PROTEIN 2 IS CONFORMATIONALLY UNSTABLE: IMPLICATIONS FOR CASPASE INHIBITION BIOCHEM.J. V. 385 1 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
2 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
3 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
4 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
5 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
6 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
7 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
8 3CM2 ic50 = 970 nM X23 C28 H37 N5 O3 CC[C@@H](C....
9 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
10 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
11 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
12 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
13 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
14 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
15 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4KJU ic50 = 0.006 uM 1RH C32 H33 N5 O4 C[C@@H](C(....
2 4KJV ic50 = 0.018 uM 1RK C30 H33 N3 O7 C[C@@H](C(....
3 4J48 Ki = 2.41 uM ALA MET ARG VAL n/a n/a
4 4J45 Ki = 1.7 uM ALA THR ALA ALA n/a n/a
5 4J46 Ki = 5.24 uM ALA VAL PRO ILE n/a n/a
6 4J47 Ki = 12.02 uM SER VAL PRO ILE n/a n/a
7 4J44 Ki = 1.87 uM ALA ILE ALA VAL n/a n/a
8 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
9 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
10 4LGU ic50 = 28 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
11 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
12 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
13 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
14 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
15 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
16 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
17 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
18 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
19 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
20 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
21 3CM2 ic50 = 970 nM X23 C28 H37 N5 O3 CC[C@@H](C....
22 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
23 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
24 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
25 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
26 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
27 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
28 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA VAL PRO ILE ALA GLN LYS; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA VAL PRO ILE ALA GLN LYS 1 1
2 ALA VAL PRO ILE 0.728571 0.958333
3 ALA VAL PRO ALA 0.681159 0.895833
4 ALA VAL PRO ILE ALA GLN LYS SER GLU 0.609195 0.92
5 SER VAL PRO ILE 0.575 0.851852
6 ALA VAL PRO ILE ALA GLN 0.566667 0.884615
7 ALA VAL PRO TRP 0.515789 0.785714
8 ASP SER THR THR PRO ALA PRO THR 0.482759 0.736842
9 ILE PRO ILE 0.474359 0.916667
10 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.461538 0.865385
11 ALA THR PRO PHE GLN GLU 0.461538 0.781818
12 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.453608 0.849057
13 TRP ASP ILE PRO PHE 0.453608 0.849057
14 ALA PRO THR 0.434211 0.792453
15 389 0.422222 0.811321
16 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.417582 0.862745
17 VAL PRO PRO PRO VAL PRO PRO PRO PRO SER 0.410526 0.785714
18 SER SER GLY LYS VAL PRO LEU 0.409524 0.775862
19 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.406504 0.737705
20 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.401869 0.75
21 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.4 0.754098
Similar Binding Sites (Proteins are less than 50% similar to leader)
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