Receptor
PDB id Resolution Class Description Source Keywords
4J48 2.1 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN WITH AMRV BOUND HOMO SAPIENS IAP XIAP CASPASE APOPTOSIS SMAC
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 MET ARG VAL B:1;
 Valid;
 none;
 Ki = 2.41 uM
461.632 n/a S(CCC...
SO4 B:101;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
GOL C:302;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(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 MET ARG VAL; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA MET ARG VAL 1 1
2 ACE ARG LYS VAL ARG MET 5XU 0.636364 1
3 VAL ARG MET 0.556962 0.978261
4 ALA ARG 9AT 0.527027 0.769231
5 ALA ARG M3L SER 0.517647 0.762712
6 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.512821 0.833333
7 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.494845 0.725806
8 ALA ARG THR MLY GLN THR ALA ARG LYS 0.484848 0.762712
9 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.484848 0.785714
10 LYS LYS ARG LEU SER VAL GLU 0.46875 0.777778
11 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.467391 0.740741
12 ARG ARG GLY MET NH2 0.465116 0.88
13 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.461538 0.754717
14 ALA ARG VAL SER MET ARG ARG MET SEP ASN 0.46 0.709677
15 ALA ARG THR M3L GLN THR ALA ARG LYS 0.459184 0.737705
16 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.457143 0.884615
17 ASN ARG LEU MET LEU THR GLY 0.455446 0.821429
18 ALA ILE ARG SER 0.454545 0.803922
19 ALA ARG LYS LEU ASP 0.450549 0.807692
20 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.446602 0.803571
21 ALA ARG THR ALY GLN THR ALA 0.44 0.719298
22 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.44 0.725806
23 ARG ARG ARG GLU THR GLN VAL 0.4375 0.732143
24 ARG ILE MET GLU NH2 0.4375 0.9
25 LYS ARG ARG LYS SEP VAL 0.4375 0.672131
26 THR ILE MET MET GLN ARG GLY 0.436893 0.789474
27 PRO PRO LYS LYS LYS ARG LYS VAL 0.435185 0.672131
28 GLU ARG GLY MET THR 0.434343 0.849057
29 ALA ARG THR LYS GLN THR ALA ARG 0.43299 0.727273
30 ARG ARG ALA THR LYS MET NH2 0.432692 0.818182
31 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.431373 0.75
32 ARG ARG ALA ALA 0.428571 0.816327
33 MET ARG THR GLY ASN ALA XSN 0.425 0.913043
34 MET ABA LEU ARG MET THR ALA VAL MET 0.424779 0.836364
35 ARG ARG ARG ARG ARG ARG ARG ARG 0.421687 0.791667
36 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.421687 0.791667
37 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.42 0.762712
38 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.419643 0.938776
39 MET ALA ARG 0.418605 0.9375
40 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.417582 0.722222
41 ALA ARG TPO LYS 0.416667 0.655738
42 MET CYS LEU ARG MET THR ALA VAL MET 0.413793 0.836364
43 VAL ALA ARG SER 0.413793 0.803922
44 ALA ARG THR LYS GLN THR ALA ARG LYS 0.411215 0.714286
45 ACE CSO ARG ALA THR LYS MET LEU 0.408696 0.71875
46 ALA MET ALA PRO ARG THR LEU LEU LEU 0.408333 0.676471
47 ALA ALA LEU THR ARG ALA 0.408163 0.807692
48 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.407407 0.632653
49 LYS ARG LYS 0.4 0.76
50 GLN ARG ALA THR LYS MET NH2 0.4 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA MET ARG VAL; Similar ligands found: 0
No: Ligand Similarity coefficient
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
APoc FAQ
Feedback