Receptor
PDB id Resolution Class Description Source Keywords
3D9T 1.5 Å EC: 3.4.22.62 CIAP1-BIR3 IN COMPLEX WITH N-TERMINAL PEPTIDE FROM CASPASE- 9 (ATPFQE) HOMO SAPIENS ZINC FINGER APOPTOSIS CYTOPLASM METAL-BINDING POLYMORPHISM ZINC ZINC-FINGER ALTERNATIVE SPLICING HYDROLASE PROTEASE THIOL PROTEASE ZYMOGEN
Ref.: THE STRUCTURE OF THE BIR3 DOMAIN OF CIAP1 IN COMPLEX WITH THE N-TERMINAL PEPTIDES OF SMAC AND CASPASE-9. ACTA CRYSTALLOGR.,SECT.D V. 65 58 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA THR PRO PHE GLN GLU C:1;
D:1;
Valid;
Valid;
none;
none;
Kd = 48 nM
435.525 n/a O=C(N...
ZN A:501;
B:501;
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
3D9T 1.5 Å EC: 3.4.22.62 CIAP1-BIR3 IN COMPLEX WITH N-TERMINAL PEPTIDE FROM CASPASE- 9 (ATPFQE) HOMO SAPIENS ZINC FINGER APOPTOSIS CYTOPLASM METAL-BINDING POLYMORPHISM ZINC ZINC-FINGER ALTERNATIVE SPLICING HYDROLASE PROTEASE THIOL PROTEASE ZYMOGEN
Ref.: THE STRUCTURE OF THE BIR3 DOMAIN OF CIAP1 IN COMPLEX WITH THE N-TERMINAL PEPTIDES OF SMAC AND CASPASE-9. ACTA CRYSTALLOGR.,SECT.D V. 65 58 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
2 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU 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 23 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 2.1 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.1 nM 1BG C30 H45 N5 O3 C[C@@H](C(....
4 4HY5 ic50 = 1.3 nM 1AQ C31 H45 F2 N5 O5 CCO[C@@H]1....
5 4MTI ic50 = 1.2 nM 2DX C30 H45 N5 O4 CC[C@@H](C....
6 4LGU ic50 = 28 nM 1YH C29 H43 N5 O4 C[C@@H](C(....
7 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
8 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
9 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
10 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 2.1 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.1 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 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
6 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
7 3D9T Kd = 48 nM ALA THR PRO PHE GLN GLU n/a n/a
8 5M6E - 7HT C28 H37 N6 O Cc1cnn(c1)....
9 5M6F ic50 = 220 nM 7HU C25 H35 N4 O2 C[C@@H]1CN....
10 5M6M ic50 = 44 nM 7H8 C28 H38 N5 O2 C[C@@H]1CN....
11 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
12 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
13 5C3K ic50 = 110 uM 4XF C8 H13 N4 O C[C@@H](C(....
14 5C7D ic50 = 7.7 uM 4YF C14 H20 Cl N4 O C[C@@H]1CN....
15 5C83 ic50 = 0.16 uM 4YN C25 H35 N4 O2 C[C@@H]1CN....
16 5C84 ic50 = 0.64 uM 4YL C18 H28 Cl N4 O2 C[C@@H]1CN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA THR PRO PHE GLN GLU; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA THR PRO PHE GLN GLU 1 1
2 DPN PRO DAR DTH NH2 0.558824 0.85
3 TYR PRO PHE PHE NH2 0.556701 0.842105
4 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.55102 0.857143
5 TRP ASP ILE PRO PHE 0.55102 0.857143
6 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.538462 0.836364
7 ALA DAL PRO PHE NIT 0.528846 0.691176
8 DPN PRO DAR ILE NH2 0.5 0.758065
9 THR PRO PRO SER PRO PHE 0.495238 0.87931
10 01B PRO PRO ALA NH2 0.489796 0.842105
11 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.483871 0.836066
12 PHE ASN PHE PRO GLN ILE THR 0.478992 0.83871
13 DPN PRO ARG 0.474747 0.737705
14 DPN PRO DAR CYS NH2 0.471698 0.737705
15 MAA LYS PRO PHE 0.471154 0.851852
16 ALA VAL PRO TRP 0.462264 0.79661
17 ALA VAL PRO ILE ALA GLN LYS 0.461538 0.781818
18 SER ASP ILE LEU PHE PRO ALA ASP SER 0.459016 0.836066
19 GLY SER ASP PRO PHE LYS 0.455357 0.830508
20 ACE PRO ALA PRO PHE 0.45283 0.810345
21 PRO ALA PRO PHE PRO ALA NH2 0.448598 0.821429
22 GLU THR LEU LEU ASP LEU ASP PHE ASP PRO 0.448276 0.881356
23 LEU SER SER PRO VAL THR LYS SER PHE 0.448 0.866667
24 ILE THR ASP GLN VAL PRO PHE SER VAL 0.44697 0.83871
25 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.446281 0.796875
26 LYS THR PHE PRO PRO THR GLU PRO LYS 0.446154 0.896552
27 PHE PRO ARG 0.445545 0.733333
28 ACE PHE HIS PRO ALA NH2 0.445455 0.79661
29 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.445378 0.810345
30 ASP SER THR THR PRO ALA PRO THR 0.443299 0.842105
31 ALA VAL PRO ALA 0.443182 0.796296
32 MIN 0.438776 0.741379
33 PHE PRO THR LYS ASP VAL ALA LEU 0.4375 0.881356
34 LEU ASN PHE PRO ILE SER PRO 0.436975 0.784615
35 SIN ALA ALA PRO PHE NIT 0.436975 0.685714
36 ALA VAL PRO ILE 0.434783 0.785714
37 LYS PRO PHE PTR VAL ASN VAL NH2 0.431818 0.704225
38 ALA PRO THR 0.428571 0.87037
39 ASP THR TYR ALA ALA THR PRO ARG 0.428571 0.903846
40 LEU PRO GLU THR GLY 0.428571 0.862069
41 PRO ALA PRO PHE ALA ALA ALA 0.426087 0.854545
42 LEU PRO PHE ASP LYS THR THR ILE MET 0.423358 0.8125
43 PHE SER HIS PRO GLN ASN THR 0.423077 0.784615
44 VAL MET ALA PRO ARG THR LEU PHE LEU 0.42029 0.742857
45 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.42029 0.764706
46 CYS THR PRO SER ARG 0.419643 0.753846
47 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.419355 0.79661
48 ALA CYS SEP PRO GLN PHE GLY 0.417323 0.742424
49 SER THR CYS PRO ALA ALA 0.415842 0.877193
50 ZAH 0.414894 0.775862
51 PRO ALA PRO PHE ALA SER ALA 0.413223 0.87931
52 SER THR SEP PRO THR PHE ASN LYS 0.413043 0.776119
53 TYR PRO TYR 0.412371 0.810345
54 MDL 0.412281 0.681818
55 ALA PHE THR SER 0.410526 0.654545
56 LEU PRO PHE GLU LYS SER THR VAL MET 0.410072 0.8
57 LEU PRO PHE ASP ARG THR THR ILE MET 0.408451 0.722222
58 GLU PHE SER PRO 0.407767 0.875
59 LEU PHE GLY TYR PRO VAL TYR VAL 0.407692 0.806452
60 SER GLU CYS THR THR PRO CYS 0.40708 0.847458
61 ARG VAL SER PRO SER THR SER TYR THR PRO 0.40678 0.866667
62 PHE ASN ARG PRO VAL 0.40678 0.753846
63 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.40458 0.769231
64 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.40458 0.809524
65 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.40458 0.777778
66 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.404255 0.761905
67 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.404255 0.764706
68 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.40411 0.732394
69 ILE MET ASP GLN VAL PRO PHE SER VAL 0.402878 0.772727
70 LEU PRO PHE ASP LYS SER THR ILE MET 0.402778 0.787879
71 ACE PHE ALA THR ALA NH2 0.4 0.648148
72 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.4 0.787879
73 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.4 0.694444
Similar Binding Sites (Proteins are less than 50% similar to leader)
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