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Receptor
PDB id Resolution Class Description Source Keywords
3UW5 1.71 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE BIR DOMAIN OF MLIAP BOUND TO GDC015 HOMO SAPIENS APOPTOSIS INHIBITOR BIR DOMAIN
Ref.: DISCOVERY OF A POTENT SMALL-MOLECULE ANTAGONIST OF OF APOPTOSIS (IAP) PROTEINS AND CLINICAL CANDIDATE TREATMENT OF CANCER (GDC-0152). J.MED.CHEM. V. 55 4101 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAA CHG PRO 0DQ Y:1;
Z:1;
Valid;
Valid;
none;
none;
Ki = 0.014 uM
499.66 n/a O=C(N...
SO4 A:205;
B:206;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1001;
B:1001;
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
3UW5 1.71 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE BIR DOMAIN OF MLIAP BOUND TO GDC015 HOMO SAPIENS APOPTOSIS INHIBITOR BIR DOMAIN
Ref.: DISCOVERY OF A POTENT SMALL-MOLECULE ANTAGONIST OF OF APOPTOSIS (IAP) PROTEINS AND CLINICAL CANDIDATE TREATMENT OF CANCER (GDC-0152). J.MED.CHEM. V. 55 4101 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 1OXN Ki = 2.1 uM ALA GLU ALA VAL PRO TRP LYS SER GLU n/a n/a
2 1OXQ Ki = 0.5 uM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
3 3F7G - 389 C27 H36 N4 O3 C[C@@H](C(....
4 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
5 1TW6 Ki = 0.34 nM ALA VAL PRO ILE ALA GLN LYS SER GLU n/a n/a
6 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
7 3F7H - 419 C31 H42 N4 O3 C[C@@H](C(....
8 3GTA - 851 C29 H36 N4 O2 S C[C@@H](C(....
9 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
10 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
11 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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: MAA CHG PRO 0DQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MAA CHG PRO 0DQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UW5; Ligand: MAA CHG PRO 0DQ; Similar sites found with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 3uw5.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3KYF 5GP 5GP None
2 3GZ8 APR None
3 4J6W CTP None
4 6C8X BVR None
5 1WPY BTN None
6 2VBU CDP None
7 6FA4 D1W None
8 2DXU BT5 None
9 3E85 BSU None
10 5FUI APY None
11 4NS0 PIO None
12 2J5B TYE None
13 4CS4 ANP None
14 3EHG ATP None
15 5N5U 7N8 None
16 6ALW BMJ 0.862069
17 2VL1 GLY GLY 1.72414
18 5XVG 8FX 1.72414
19 4WK1 2BA 1.72414
20 3KYG 5GP 5GP 2.58621
21 2RDE C2E 2.58621
22 4TWP AXI 2.58621
23 3ACL 3F1 2.58621
24 5LYH 7B8 2.58621
25 1X54 4AD 2.58621
26 4ONT SIA GAL BGC 2.58621
27 2UX9 FMN 2.89855
28 5W4W 9WG 3.44828
29 1NFS DED 3.44828
30 2XGT NSS 3.44828
31 5F3I 5UJ 3.44828
32 1H6H PIB 3.44828
33 5N87 N66 3.44828
34 4KBA 1QM 3.44828
35 2G30 ALA ALA PHE 3.44828
36 1IID NHM 4.31034
37 12AS AMP 4.31034
38 1PN4 HDC 4.31034
39 1IYK MYA 4.31034
40 1XOC VAL ASP SER LYS ASN THR SER SER TRP 4.31034
41 5ZZ6 NAD 4.31034
42 3A7R LAQ 4.31034
43 3SSO SAH 4.31034
44 4TXE 38F 4.31034
45 1G51 AMO 4.31034
46 3NEM AMO 4.31034
47 5U3F 7TS 4.31034
48 1USF NAP 4.31034
49 5HW4 SAM 4.31034
50 6GW1 CHO 4.31034
51 3GC8 B45 5.17241
52 1I1D COA 5.17241
53 1I1D 16G 5.17241
54 4RLE 2BA 5.17241
55 4UWJ MYA 5.17241
56 4UWJ 7L5 5.17241
57 4OOE NDP 5.17241
58 1BC5 ACE ASN TRP GLU THR PHE 5.17241
59 2VG1 FPP 5.17241
60 2GRU NAD 5.17241
61 2ZW5 COA 5.17241
62 4PZ2 NAD 5.17241
63 4RT1 C2E 5.35714
64 1XL8 OCB 6.03448
65 3IES M24 6.03448
66 2C78 PUL 6.03448
67 1DL5 SAH 6.03448
68 4DQ2 BTX 6.03448
69 3MAG SAH 6.03448
70 3MCT SAH 6.03448
71 1AFS NAP 6.03448
72 6C0T EE4 6.03448
73 5UIU 8CG 6.03448
74 5JJU AMP 6.03448
75 4HVA 4HV 6.03448
76 1SL3 170 6.03448
77 1HV9 UD1 6.03448
78 4L3L 5FI 6.89655
79 4IGQ THR M3L GLN 6.89655
80 2YNE YNE 6.89655
81 2YNE NHW 6.89655
82 2YNC YNC 6.89655
83 5N0J FAD 6.89655
84 5MU6 KFK 6.89655
85 5MU6 MYA 6.89655
86 5OCG 9R5 6.89655
87 5NIU 8YZ 6.89655
88 4O9S 2RY 6.89655
89 3P2H NOO 6.89655
90 5N2F 8HW 6.89655
91 5N2D 8J8 6.89655
92 5DQ8 FLF 6.89655
93 5YGE ACO 6.89655
94 5JBE GLC GLC GLC GLC GLC 6.89655
95 5X8G S0N 6.89655
96 5YJ1 6EL 7.20721
97 3WYJ H78 7.50988
98 4Z87 GDP 7.75862
99 5TVA COA 7.75862
100 6GNA FAD 7.75862
101 3TAY MN0 7.75862
102 6G9I CXX 7.75862
103 4F7E 0SH 8.16327
104 6C6O ENG 8.62069
105 4XB2 HSE 8.62069
106 1ZB6 GST 8.62069
107 5IUW NAD 8.62069
108 4J7H TRH 8.62069
109 3PE2 E1B 9.48276
110 2OJW ADP 9.48276
111 1N07 FMN 9.48276
112 5EJL C2E 9.48276
113 2WSA MYA 9.48276
114 2WSA 646 9.48276
115 1NB9 ADP 9.48276
116 1NB9 RBF 9.48276
117 1S4M LUM 9.48276
118 3H0L ADP 9.48276
119 3DLG GWE 9.48276
120 6EHH 2GE 9.48276
121 1N07 ADP 9.48276
122 4IEN COA 9.48276
123 5EIB GTP 10.3448
124 2GU8 796 10.3448
125 6DZN AE3 10.3448
126 4ONC 40B 10.3448
127 5F6U 5VK 11.2069
128 1HXD BTN 11.2069
129 4GYW UDP 11.2069
130 5KJW 53C 12.931
131 3L9R L9Q 12.931
132 3L9R L9R 12.931
133 3A5Y KAA 13.7931
134 3A5Z KAA 13.7931
135 5X9D 80F 13.7931
136 5I60 67W 14.6552
137 5L83 ASP TRP GLU ILE VAL 16.0714
138 5J75 6GQ 16.3793
139 1V25 ANP 18.1034
140 6CZ3 FLJ 19.8276
141 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 21.0526
142 5EW9 5VC 21.5517
143 4XTX 590 24.1379
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