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
690.731 n/a O=C([...
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 27 families.
1 4MU7 ic50 = 1.4 nM 2DY C34 H45 N5 O4 CC[C@@H](C....
2 4LGE ic50 = 3.5 nM 1Y0 C30 H43 N5 O4 C[C@@H](C(....
3 4HY4 ic50 = 2.7 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 = 2.1 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 (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 PRO PHE GLN GLU; Similar ligands found: 186
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA THR PRO PHE GLN GLU 1 1
2 ILE THR ASP GLN VAL PRO PHE SER VAL 0.61194 0.887097
3 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.604478 0.857143
4 LEU PRO SER PHE GLU THR ALA LEU 0.592308 0.901639
5 LEU PRO PHE GLU LYS SER THR VAL MET 0.574468 0.833333
6 ILE MET ASP GLN VAL PRO PHE SER VAL 0.560284 0.818182
7 LEU PRO PHE GLU ARG ALA THR VAL MET 0.550336 0.785714
8 ALA PHE ARG ILE PRO LEU THR ARG 0.546763 0.794118
9 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.544828 0.797101
10 LEU PRO PHE GLU ARG ALA THR ILE MET 0.543046 0.774648
11 PHE ASN PHE PRO GLN ILE THR 0.541985 0.887097
12 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.539007 0.881356
13 LEU PRO PHE ASP LYS THR THR ILE MET 0.534722 0.833333
14 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.52381 0.833333
15 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.52349 0.726027
16 LEU PRO PHE ASP LYS SER THR ILE MET 0.52 0.820895
17 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.51773 0.670886
18 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.517241 0.84375
19 LEU PRO PHE ASP ARG THR THR ILE MET 0.516779 0.763889
20 SER GLU CYS THR THR PRO CYS 0.516393 0.883333
21 LYS THR PHE PRO PRO THR GLU PRO LYS 0.514286 0.916667
22 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.514085 0.84127
23 GLY SER ASP PRO PHE LYS 0.512 0.866667
24 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.507143 0.825397
25 SER PRO ILE VAL PRO SER PHE ASP MET 0.503497 0.794118
26 THR PRO TYR ASP ILE ASN GLN MET LEU 0.503401 0.808824
27 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.496689 0.794118
28 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.496644 0.797101
29 THR THR ALA PRO PHE LEU SER GLY LYS 0.496552 0.873016
30 ALA CYS SEP PRO GLN PHE GLY 0.49635 0.761194
31 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.49359 0.785714
32 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.492958 0.796875
33 PHE SER HIS PRO GLN ASN THR 0.492958 0.830769
34 TRP ASP ILE PRO PHE 0.491525 0.912281
35 ALA GLU THR PHE 0.490741 0.714286
36 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.490066 0.815385
37 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.490066 0.830769
38 DPN PRO DAR DTH NH2 0.488 0.825397
39 LYS PRO SEP GLN GLU LEU 0.487805 0.761194
40 TYR PRO PHE PHE NH2 0.487179 0.816667
41 ACE PRO ILE GLN GLU GLU 0.486957 0.816667
42 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.486486 0.768116
43 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.485915 0.80597
44 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.48366 0.859375
45 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.483221 0.830769
46 PRO GLN PTR GLU GLU ILE PRO ILE 0.482517 0.742857
47 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.482269 0.84375
48 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.482269 0.782609
49 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.480263 0.654321
50 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.480263 0.830769
51 ALA DAL PRO PHE NIT 0.479675 0.676056
52 PRO GLN PTR GLU PTR ILE PRO ALA 0.479167 0.722222
53 VAL MET ALA PRO ARG THR LEU PHE LEU 0.476821 0.760563
54 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.475524 0.763889
55 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.475177 0.857143
56 ACE TYR PRO ILE GLN GLU THR 0.474453 0.885246
57 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.473214 0.859649
58 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.472973 0.760563
59 ALA VAL PRO ILE ALA GLN 0.471074 0.844828
60 THR PRO PRO SER PRO PHE 0.471074 0.883333
61 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.470588 0.84375
62 GLN MET PRO THR GLU ASP GLU TYR 0.468966 0.833333
63 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.46875 0.787879
64 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.468354 0.73913
65 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.467532 0.830769
66 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.467532 0.736111
67 ACE PRO VAL GLN GLU THR NH2 0.466667 0.898305
68 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.466667 0.825397
69 GLY PHE GLU PRO 0.465517 0.875
70 SER GLY ILE PHE LEU GLU THR SER 0.464 0.66129
71 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.462687 0.868852
72 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.462121 0.883333
73 PHE CYS HIS PRO GLN ASN THR NH2 0.462069 0.815385
74 ACE GLN GLU ARG GLU VAL PRO CYS 0.458647 0.742424
75 GLU PHE SER PRO 0.457627 0.912281
76 ARG THR PHE SER PRO THR TYR GLY LEU 0.457516 0.763889
77 GLU PRO VAL GLU THR THR ASP TYR 0.456522 0.901639
78 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.455882 0.868852
79 LYS PRO PHE PTR VAL ASN VAL NH2 0.455782 0.712329
80 PHE PRO THR LYS ASP VAL ALA LEU 0.455782 0.901639
81 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.454545 0.794118
82 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.453416 0.743243
83 ACE PRO GLN GLN ALA THR ASP ASP 0.453125 0.883333
84 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.452381 0.639344
85 TRP GLU TYR ILE PRO ASN VAL 0.451613 0.794118
86 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.450382 0.913793
87 ALA PRO ALA TRP LEU PHE GLU ALA 0.450331 0.796875
88 DPN PRO ARG 0.45 0.758065
89 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.45 0.830769
90 THR PRO GLN ASP LEU ASN THR MET LEU 0.45 0.815385
91 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.449664 0.768116
92 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.449275 0.883333
93 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.44898 0.75
94 ACE PRO ALA PRO PHE 0.448276 0.8
95 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.448052 0.808824
96 ARG PRO MET THR PHE LYS GLY ALA LEU 0.447853 0.774648
97 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.445946 0.735294
98 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.444444 0.714286
99 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.44375 0.692308
100 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.442857 0.650794
101 ASP PHE ALA ASN THR PHE LEU PRO 0.442857 0.873016
102 DPN PRO DAR ILE NH2 0.44186 0.75
103 LEU GLU PHE GLN GLY 0.441667 0.689655
104 SIN ALA ALA PRO PHE NIT 0.441176 0.71831
105 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.441176 0.898305
106 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.440994 0.774648
107 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.440252 0.72973
108 ACE GLY LYS SER PHE SER LYS PRO ARG 0.439716 0.870968
109 VAL GLN GLN GLU SER SER PHE VAL MET 0.438462 0.630769
110 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.4375 0.870968
111 ACE GLN PM3 GLU GLU ILE PRO 0.437037 0.784615
112 ALA ILE PHE GLN SER SER MET THR LYS 0.435714 0.666667
113 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.434783 0.852459
114 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.434524 0.693333
115 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.432927 0.753425
116 SER THR SEP PRO THR PHE ASN LYS 0.432258 0.794118
117 HIS PRO PHE 0.429752 0.770492
118 DPN PRO DAR CYS NH2 0.429688 0.71875
119 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.428571 0.724638
120 LEU SER SER PRO VAL THR LYS SER PHE 0.428571 0.854839
121 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.427586 0.846154
122 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.427536 0.857143
123 ASP PHE GLU GLU ILE 0.42735 0.666667
124 ASP ALA ASP GLU GLU ASP PHE 0.42735 0.666667
125 DHI PRO PHE HIS LEU LEU VAL TYR 0.426752 0.787879
126 LEU ASN PHE PRO ILE SER PRO 0.426471 0.830769
127 PRO GLN PTR ILE PTR VAL PRO ALA 0.425676 0.712329
128 ALA VAL PRO TRP 0.425197 0.819672
129 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.423529 0.743243
130 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.423077 0.782609
131 LEU PRO GLU THR GLY 0.422764 0.898305
132 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.422078 0.859375
133 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.422078 0.846154
134 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.422078 0.818182
135 ARG PHE PRO LEU THR PHE GLY TRP 0.421687 0.774648
136 SIN ALA LEU PRO PHE NIT 0.421429 0.684932
137 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.421384 0.757143
138 BOC HIS PRO PHE HIS LOV ILE HIS 0.421384 0.742857
139 GLU VAL PTR GLU SER PRO 0.42029 0.797101
140 ALA GLU THR PHE TYR VAL ASP GLY 0.419847 0.634921
141 GLU THR VAL ARG PHE GLN SER ASP 0.41958 0.661538
142 LEU PHE GLY TYR PRO VAL TYR VAL 0.417808 0.84127
143 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.417647 0.722222
144 PRO ALA PRO PHE ALA SER ALA 0.416058 0.852459
145 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.416 0.612903
146 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.415584 0.779412
147 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.415584 0.761194
148 SER ILE ILE GLN PHE GLU HIS LEU 0.415493 0.671642
149 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.415094 0.796875
150 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.413793 0.791045
151 MAA LPH PRO PHE 4LZ 0.413333 0.736111
152 PHE ASN ARG PRO VAL 0.413043 0.8
153 ARG TYR PRO LEU THR PHE GLY TRP 0.412791 0.753425
154 PRO PHQ PHE 0.412281 0.737705
155 ALA GLN PHE SER ALA SER ALA SER ARG 0.412214 0.646154
156 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.411765 0.677419
157 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.411765 0.733333
158 ACE CYS HIS PRO GLN ASN THR NH2 0.411348 0.815385
159 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.410959 0.859375
160 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.410959 0.726027
161 PTR VAL PRO MET LEU 0.410072 0.708333
162 ASP LEU PRO PHE 0.409449 0.912281
163 1IP CYS PHE SER LYS PRO ARG 0.409091 0.768116
164 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.409091 0.764706
165 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.408759 0.78125
166 THR PHE LYS LYS THR ASN 0.408 0.733333
167 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.407186 0.6625
168 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.406667 0.885246
169 THR ASN GLU PHE TYR ALA 0.40625 0.634921
170 PRO ALA PRO PHE ALA ALA ALA 0.406015 0.813559
171 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.405556 0.753425
172 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.405405 0.818182
173 BOC HIS PRO PHE ALA LOV ILE HIS 0.404908 0.742857
174 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.404624 0.776119
175 ALA ALT PRO PHE NIT 0.40458 0.64
176 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.403974 0.787879
177 GLN ILE MET TYR ASN TYR PRO ALA MET 0.403846 0.782609
178 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.403614 0.768116
179 ACE ALA GLU GLY PHE PRO ALA TPO VAL 0.401515 0.828125
180 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.401316 0.84127
181 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.401316 0.84127
182 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.401316 0.859375
183 ALA MET ALA PRO ARG THR LEU LEU LEU 0.4 0.732394
184 01B PRO PRO ALA NH2 0.4 0.85
185 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.4 0.796875
186 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.4 0.815385
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA THR PRO PHE GLN GLU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback