Receptor
PDB id Resolution Class Description Source Keywords
4J47 1.35 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH SVPI BOUND HOMO SAPIENS IAP XIAP CASPASE APOPTOSIS SMAC APOPTOSIS INHIBITOR
Ref.: THE STRUCTURE OF XIAP BIR2: UNDERSTANDING THE SELEC THE BIR DOMAINS. ACTA CRYSTALLOGR.,SECT.D V. 69 1717 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN C:301;
A:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
SER VAL PRO ILE B:1;
 Valid;
 none;
 Ki = 12.02 uM
414.503 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KJU 1.6 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 WITH A BOUND BENZODIAZEPINONE INHIBITOR. HOMO SAPIENS XIAP INHIBITORS BIR2 BENZODIAZEPINONE ONCOLOGY CASPASE APOPTOSIS-APOPTOSIS INHIBITOR COMPLEX
Ref.: OPTIMIZATION OF BENZODIAZEPINONES AS SELECTIVE INHI THE X-LINKED INHIBITOR OF APOPTOSIS PROTEIN (XIAP) BACULOVIRUS IAP REPEAT (BIR2) DOMAIN. J.MED.CHEM. V. 56 7788 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 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
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 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 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
9 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
10 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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 = 2.1 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
11 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
12 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
13 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
14 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
15 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
16 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
17 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
18 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
19 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
20 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
21 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
22 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
23 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
24 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
25 3CM2 Ki = 340 nM X23 C28 H37 N5 O3 CC[C@@H](C....
26 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
27 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
28 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
29 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
30 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
31 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
32 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
33 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
34 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
35 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
36 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SER VAL PRO ILE; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 SER VAL PRO ILE 1 1
2 ALA VAL PRO ILE 0.797101 0.877193
3 ILE PRO ILE 0.671429 0.842105
4 ALA VAL PRO ILE ALA GLN LYS 0.566265 0.842105
5 ALA VAL PRO ALA 0.565789 0.824561
6 ALA VAL PRO ILE ALA GLN 0.526316 0.87931
7 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.516854 0.87931
8 ALA PRO THR 0.493333 0.813559
9 ALA VAL PRO ILE ALA GLN LYS SER GLU 0.484536 0.844828
10 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.473684 0.876923
11 SER THR CYS PRO ALA ALA 0.467391 0.883333
12 ASN LEU VAL PRO THR VAL ALA THR VAL 0.462963 0.885246
13 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.460177 0.918033
14 ASN LEU VAL PRO SER VAL ALA THR VAL 0.459459 0.918033
15 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.458716 0.885246
16 VAL PRO LEU 0.45 0.859649
17 SER SER GLY LYS VAL PRO LEU 0.448598 0.949153
18 SER GLU CYS THR THR PRO CYS 0.447619 0.885246
19 389 0.43956 0.754098
20 SER SER GLY LYS VAL PRO LEU SER 0.436364 0.933333
21 ALA VAL PRO TRP 0.423077 0.765625
22 SER LEU ILE PRO TPO PRO ASP LYS 0.422764 0.826087
23 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.422018 0.887097
24 SER PRO ILE VAL PRO SER PHE ASP MET 0.421875 0.850746
25 VAL PRO PRO PRO VAL PRO PRO PRO PRO SER 0.421053 0.866667
26 PRO THR PRO SER ALA PRO VAL PRO LEU 0.419048 0.903226
27 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.417391 0.825397
28 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.417391 0.825397
29 GLU LEU PRO LEU VAL LYS ILE 0.417391 0.881356
30 SER HIS PRO ARG PRO ILE ARG VAL 0.417323 0.826087
31 TRP ASP ILE PRO PHE 0.415842 0.85
32 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.415254 0.885246
33 ASN LEU VAL PRO MET VAL ALA THR VAL 0.408333 0.830769
34 ACE ILE GLU PRO ASJ 0.405941 0.913793
35 PTR VAL PRO MET LEU 0.405172 0.666667
36 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.403226 0.820895
37 LEU ASN PHE PRO ILE SER PRO 0.4 0.890625
Similar Ligands (3D)
Ligand no: 1; Ligand: SER VAL PRO ILE; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ALA ILE ALA VAL 0.8970
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KJU; Ligand: 1RH; 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: 4kju.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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