Receptor
PDB id Resolution Class Description Source Keywords
4J45 1.48 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH ATAA 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...
ALA THR ALA ALA B:1;
 Valid;
 none;
 Ki = 1.7 uM
332.357 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: ALA THR ALA ALA; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA THR ALA ALA 1 1
2 ALA ALA ALA 0.658537 0.83871
3 ALA ALA ALA ALA ALA ALA ALA 0.642857 0.83871
4 DAL DAL 0.536585 0.774194
5 ALA ALA ALA ALA SER ALA ALA 0.509091 0.789474
6 SER THR SER ALA 0.474576 0.794872
7 ALA ILE ALA VAL 0.473684 0.702703
8 C0O DAL DAL 0.462963 0.684211
9 ACE THR THR ALA ILE NH2 0.440678 0.810811
10 ALA ALA ALA ALA 0.44 0.774194
11 ALA ALA ALA ALA ALA 0.44 0.774194
12 ALA THR ALA ALA ALA THR GLU ALA TYR 0.432099 0.688889
13 ASP GLN ILE ILE 0.431034 0.722222
14 MET ALA ALA 0.428571 0.604651
15 VAL THR SER VAL VAL 0.42623 0.769231
16 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.415584 0.625
17 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.402778 0.697674
18 ALA ALA CE7 0.4 0.763158
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA THR ALA ALA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ALA VAL PRO ALA 0.9292
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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