Receptor
PDB id Resolution Class Description Source Keywords
3D9U 2.3 Å EC: 3.4.22.62 THE BIR3 DOMAIN OF CIAP1 IN COMPLEX WITH THE N TERMINAL PEPTIDE FROM SMAC/DIABLO (AVPIAQ). HOMO SAPIENS ZINC FINGER APOPTOSIS CYTOPLASM METAL-BINDING POLYMORPHISM ZINC ZINC-FINGER
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 VAL PRO ILE ALA GLN B:1;
Valid;
none;
Kd = 85 nM
597.714 n/a O=C([...
ZN A:501;
Part of Protein;
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 24 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 (11)
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 3D9U Kd = 85 nM ALA VAL PRO ILE ALA GLN n/a n/a
6 5OQW ic50 < 40 nM A4E C30 H43 F N5 O3 C[C@@H]1CN....
7 6H6R - FUE C32 H36 F N5 O2 C[C@@H]1CN....
8 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
9 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
10 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
11 3F7H - 419 C31 H42 N4 O3 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA VAL PRO ILE ALA GLN; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA VAL PRO ILE ALA GLN 1 1
2 ALA VAL PRO ILE 0.639535 0.961538
3 ALA VAL PRO ALA 0.563218 0.903846
4 ALA VAL PRO ILE ALA GLN LYS SER GLU 0.56044 0.923077
5 ALA VAL PRO ILE ALA GLN LYS 0.56044 0.923077
6 SER VAL PRO ILE 0.526316 0.87931
7 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.520661 0.864407
8 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.516667 0.836066
9 ACE PRO ILE GLN GLU GLU 0.504854 0.927273
10 ASN LEU VAL PRO THR VAL ALA THR VAL 0.495726 0.864407
11 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.491525 0.864407
12 ALA VAL PRO TRP 0.486486 0.830508
13 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.481752 0.8
14 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.473684 0.852459
15 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.471154 0.962264
16 ASN LEU VAL PRO SER VAL ALA THR VAL 0.467213 0.836066
17 GLY VAL VAL ALA SER GLN PRO ALA ARG VAL 0.466667 0.862069
18 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.463415 0.864407
19 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.463415 0.864407
20 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.46281 0.896552
21 ILE PRO ILE 0.456522 0.923077
22 GLN ASN TYR PRO ILE VAL GLN 0.453125 0.83871
23 ASN LEU VAL PRO MET VAL ALA THR VAL 0.453125 0.809524
24 PRO GLN PTR ILE PTR VAL PRO ALA 0.444444 0.742857
25 SER PRO ILE VAL PRO SER PHE ASP MET 0.442029 0.776119
26 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.437037 0.772727
27 ACE GLU VAL ASN ALA PRO VAL LPD 0.435897 0.847458
28 ARG PRO LYS ARG ILE ALA 0.432 0.819672
29 ALA ILE ALA VAL 0.431818 0.615385
30 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.430769 0.772727
31 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.428571 0.928571
32 ACE GLN GLU ARG GLU VAL PRO CYS 0.424 0.806452
33 ACE GLU VAL ASN PRO ALA VAL LPD 0.421488 0.847458
34 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.421053 0.772727
35 GLU ARG THR ILE PRO ILE THR ARG GLU 0.420635 0.742424
36 ACE ILE GLU PRO ASJ 0.419643 0.892857
37 ILE THR ASP GLN VAL PRO PHE SER VAL 0.41844 0.83871
38 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.417323 0.790323
39 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.417323 0.87931
40 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.413793 0.8
41 TRP ASP ILE PRO PHE 0.412281 0.927273
42 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.412281 0.927273
43 ARG VAL ALA SER PRO THR SER GLY VAL 0.412214 0.757576
44 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.411765 0.809524
45 ACE GLU VAL ALA PRO PRO VAL LPD 0.411765 0.892857
46 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.411348 0.852459
47 ASN ARG PRO ILE LEU SER LEU 0.410853 0.787879
48 PHE ASN PHE PRO GLN ILE THR 0.409091 0.809524
49 SER SER GLY LYS VAL PRO LEU SER 0.408 0.85
50 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.407407 0.761194
51 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.407143 0.796875
52 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.405797 0.75
53 ACE PRO GLN GLN ALA THR ASP ASP 0.404959 0.803279
54 LEU PRO SER PHE GLU THR ALA LEU 0.404412 0.822581
55 LYS PRO SEP GLN GLU LEU 0.403361 0.796875
56 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.402685 0.825397
57 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.4 0.776119
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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