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Receptor
PDB id Resolution Class Description Source Keywords
3UW4 1.79 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO GDC0152 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 Z:1;
Valid;
none;
Ki = 0.017 uM
499.66 n/a O=C(N...
ZN A:401;
A:402;
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
3UW4 1.79 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF CIAP1 BIR3 BOUND TO GDC0152 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 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ 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 (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 = 28 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 ic50 = 970 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
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 : 3UW4; Ligand: MAA CHG PRO 0DQ; Similar sites found with APoc: 139
This union binding pocket(no: 1) in the query (biounit: 3uw4.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6C8X BVR None
2 1N07 FMN None
3 2RHO GSP None
4 5L83 ASP TRP GLU ILE VAL None
5 5XDT ZI7 None
6 3E85 BSU None
7 5YGE ACO None
8 4J6W CTP None
9 1YZQ GNP None
10 3ZV6 NAD None
11 4HBM 0Y7 None
12 3GZ8 APR None
13 2RKN LP3 None
14 3EHG ATP None
15 5O3Q CMP None
16 1NFS DED 2.17391
17 4NV7 COA 2.17391
18 2G5C NAD 2.17391
19 3GGO NAI 2.17391
20 1IID NHM 3.26087
21 2RDE C2E 3.26087
22 3KYG 5GP 5GP 3.26087
23 5W4W 9WG 3.26087
24 3P2H NOO 3.26087
25 6C6O ENG 3.26087
26 1P3D UMA 3.26087
27 4KBA 1QM 3.26087
28 2RKV ZBA 3.26087
29 6EV2 BGC 3.26087
30 1P31 EPU 3.26087
31 3MVH WFE 3.26087
32 3WYJ H78 4.34783
33 2OJW ADP 4.34783
34 5I60 67W 4.34783
35 4UCI SAM 4.34783
36 1YB5 NAP 4.34783
37 5U3F 7TS 4.34783
38 3NYQ AMP 4.34783
39 3NYQ MCA 4.34783
40 6BVJ GNP 4.34783
41 5F6U 5VK 5.43478
42 2WSA MYA 5.43478
43 2WSA 646 5.43478
44 3A5Y KAA 5.43478
45 12AS AMP 5.43478
46 3ACL 3F1 5.43478
47 2DXU BT5 5.43478
48 5LHT TIH 5.43478
49 1WPY BTN 5.43478
50 5YB7 FAD 5.43478
51 5YB7 ORN 5.43478
52 5IUW NAD 5.43478
53 5IUW IAC 5.43478
54 1G51 AMO 5.43478
55 4O9S 2RY 5.43478
56 5DOZ NDP 5.43478
57 4RF7 ARG 5.43478
58 1S4M LUM 6.52174
59 2VL1 GLY GLY 6.52174
60 4RLE 2BA 6.52174
61 3LN0 52B 6.52174
62 3GC8 B45 6.52174
63 1I1D COA 6.52174
64 1I1D 16G 6.52174
65 5DQ8 FLF 6.52174
66 2XGT NSS 6.52174
67 1RDL MMA 6.52174
68 3D2M COA 6.52174
69 3IES M24 7.6087
70 3NEM AMO 7.6087
71 4PZ2 NAD 7.6087
72 1VG8 GNP 7.6087
73 1GTE FMN 7.6087
74 1GTE IUR 7.6087
75 6CZ3 FLJ 7.6087
76 4B2D SER 7.6087
77 2G50 ALA 7.6087
78 1B7Y FYA 7.6087
79 2YNE YNE 8.69565
80 2YNE NHW 8.69565
81 2YNC YNC 8.69565
82 4F7E 0SH 8.69565
83 4IGQ THR M3L GLN 8.69565
84 4XTX 590 8.69565
85 4L3L 5FI 8.69565
86 2I7N ACO 8.69565
87 5JJU AMP 8.69565
88 3TAY MN0 8.69565
89 1V25 ANP 8.69565
90 1X54 4AD 8.69565
91 4L9I 8PR 8.69565
92 3PP0 03Q 8.69565
93 5DQY BEZ 8.69565
94 4WO4 JLS 9.78261
95 4HWS 1B3 9.78261
96 1IYK MYA 9.78261
97 6G9I CXX 9.78261
98 5NIU 8YZ 10.1562
99 3PE2 E1B 10.8696
100 3HUJ AGH 10.8696
101 5J75 6GQ 10.8696
102 4HWT 1B2 10.8696
103 3L9R L9Q 10.8696
104 3VZ3 SSN 10.8696
105 3VZ3 NAP 10.8696
106 3UH0 TSB 10.8696
107 5FLJ QUE 10.8696
108 1UAD GNP 10.8696
109 2AG4 OLA 11.9565
110 6FA4 D1W 11.9565
111 4DS0 A2G GAL NAG FUC 11.9565
112 5OCG 9R5 11.9565
113 3OV6 MK0 11.9565
114 3QWB NDP 11.9565
115 5UKL SIX 12.9032
116 3DLG GWE 13.0435
117 4CS4 ANP 13.0435
118 1QSM ACO 13.0435
119 4UWJ 7L5 14.1304
120 4UWJ MYA 14.1304
121 1AFS NAP 14.1304
122 5N2F 8HW 14.1304
123 3A5Z KAA 15.2174
124 2JHP SAH 15.2174
125 5LKC FUC GLA A2G 16.3043
126 5FUI APY 16.3043
127 5ZZ6 NAD 16.3043
128 5TVJ COA 17.3913
129 5TVJ 7LF 17.3913
130 5KJW 53C 18.4783
131 5CJ3 52G 18.4783
132 5DK4 5BX 18.4783
133 5CPR 539 18.4783
134 1XL8 OCB 19.5652
135 3IWD M2T 20.9677
136 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 21.0526
137 3T4L ZEA 21.7391
138 5MU6 KFK 23.913
139 5MU6 MYA 23.913
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