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Receptor
PDB id Resolution Class Description Source Keywords
5M6N 1.8 Å NON-ENZYME: TOXIN_VIRAL SMALL MOLECULE INHIBITORS OF IAP HOMO SAPIENS XIAP APOPTOSIS METAL-BINDING INHIBITOR XIAP#1
Ref.: DISCOVERY OF A POTENT NONPEPTIDOMIMETIC, SMALL-MOLE ANTAGONIST OF CELLULAR INHIBITOR OF APOPTOSIS PROTE (CIAP1) AND X-LINKED INHIBITOR OF APOPTOSIS PROTEIN J. MED. CHEM. V. 60 4611 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1003;
B:1003;
B:1002;
A:1002;
B:1004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
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...
7H9 B:1005;
A:1004;
Valid;
Valid;
none;
none;
submit data
510.667 C29 H41 F N5 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M6N 1.8 Å NON-ENZYME: TOXIN_VIRAL SMALL MOLECULE INHIBITORS OF IAP HOMO SAPIENS XIAP APOPTOSIS METAL-BINDING INHIBITOR XIAP#1
Ref.: DISCOVERY OF A POTENT NONPEPTIDOMIMETIC, SMALL-MOLE ANTAGONIST OF CELLULAR INHIBITOR OF APOPTOSIS PROTE (CIAP1) AND X-LINKED INHIBITOR OF APOPTOSIS PROTEIN J. MED. CHEM. V. 60 4611 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
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: 7H9; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 7H9 1 1
2 A4E 0.701754 0.958904
3 7H8 0.588235 0.863014
4 7HU 0.578947 0.863014
5 7J6 0.544715 0.878378
6 FUE 0.466667 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M6N; Ligand: 7H9; Similar sites found with APoc: 133
This union binding pocket(no: 1) in the query (biounit: 5m6n.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5L83 ASP TRP GLU ILE VAL None
2 2VBU CDP None
3 2GJ5 VD3 None
4 2RKN LP3 None
5 3E85 BSU None
6 4J6W CTP None
7 5YGE ACO None
8 3AFN NAP None
9 1NFS DED 1.69492
10 3WYJ H78 2.54237
11 5I60 67W 2.54237
12 6FA4 D1W 2.54237
13 5OCG 9R5 2.54237
14 1IID NHM 2.54237
15 5A89 FMN 2.54237
16 6ALW BNV 2.54237
17 6ALW BMJ 2.54237
18 6C8X BVR 3.0303
19 2OJW ADP 3.38983
20 1S4M LUM 3.38983
21 1SSQ CYS 3.38983
22 1IYK MYA 3.38983
23 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 3.38983
24 5F6U 5VK 4.23729
25 5NKB 8ZT 4.23729
26 4HVA 4HV 4.23729
27 2VL1 GLY GLY 4.23729
28 12AS AMP 4.23729
29 1V25 ANP 4.23729
30 4Z87 GDP 4.23729
31 4HZD COA 4.23729
32 1HV9 UD1 4.23729
33 4R3U 3HC 4.23729
34 4R3U 3KK 4.23729
35 4AG8 AXI 4.23729
36 4O9S 2RY 4.23729
37 6CZ3 FLJ 4.23729
38 5AE9 OKO 4.23729
39 4D57 ARG AMP 4.23729
40 1UYY BGC BGC 4.23729
41 5FPE 3TR 4.23729
42 1JIL 485 4.23729
43 6GW1 CHO 4.23729
44 4GYW UDP 4.23729
45 4R81 FMN 4.23729
46 5LHT TIH 4.23729
47 1BC5 ACE ASN TRP GLU THR PHE 5.08475
48 5DQ8 FLF 5.08475
49 5XDT ZI7 5.08475
50 6MVU K4V 5.08475
51 5XDT MB3 5.08475
52 2ZGY GDP 5.08475
53 5X8G S0N 5.08475
54 4J7H TRH 5.08475
55 3IES M24 5.9322
56 2I7N ACO 5.9322
57 4HWS 1B3 5.9322
58 2GU8 796 5.9322
59 1OPK P16 5.9322
60 5JJU AMP 5.9322
61 1B7Y FYA 5.9322
62 1EBL COA 5.9322
63 2IV3 UDP 5.9322
64 2XIQ MLC 5.9322
65 4L9I 8PR 5.9322
66 2YNE YNE 6.77966
67 2YNE NHW 6.77966
68 4HWT 1B2 6.77966
69 1NB9 ADP 6.77966
70 1NB9 RBF 6.77966
71 4F7E 0SH 6.77966
72 3ACL 3F1 6.77966
73 4IGQ THR M3L GLN 6.77966
74 2YNC YNC 6.77966
75 4XTX 590 6.77966
76 3TAY MN0 6.77966
77 3A7R LAQ 6.77966
78 1PN4 HDC 7.62712
79 5J75 6GQ 7.62712
80 2AG4 LP3 7.62712
81 2AG4 OLA 7.62712
82 6DZN AE3 7.62712
83 1GPM AMP 7.62712
84 4KBA 1QM 7.62712
85 5W4W 9WG 7.62712
86 4L3L 5FI 7.62712
87 3PE2 E1B 8.47458
88 1N07 FMN 8.47458
89 5LYH 7B8 8.47458
90 3EFS BTN 8.47458
91 2D1S SLU 8.47458
92 5KD6 6C7 9.32203
93 3VZ3 NAP 9.32203
94 2XGT NSS 9.32203
95 3KYG 5GP 5GP 10.1695
96 5ALC TIQ 10.1695
97 5MU6 KFK 10.1695
98 5MU6 MYA 10.1695
99 2DXU BT5 10.1695
100 1WPY BTN 10.1695
101 3DLG GWE 10.1695
102 3NEM AMO 10.1695
103 4RT1 C2E 10.7143
104 5NIU 8YZ 11.0169
105 5N2D 8J8 11.0169
106 5N2F 8HW 11.0169
107 3HUJ AGH 11.8644
108 3GC8 B45 12.7119
109 4WO4 JLS 12.7119
110 3A5Z KAA 12.7119
111 5UKL SIX 12.9032
112 4TWP AXI 13.5593
113 5VC5 96M 13.5593
114 1M5B BN1 14.4068
115 5C5H 4YB 15.2542
116 5KJW 53C 16.1017
117 3MAX LLX 16.1017
118 5IVE 6E8 16.1017
119 3L9R L9Q 16.9492
120 3L9R L9R 16.9492
121 3T4L ZEA 16.9492
122 2RDE C2E 17.7966
123 5EJL C2E 17.7966
124 4R84 CSF 17.7966
125 3KYF 5GP 5GP 18.6441
126 3A5Y KAA 19.4915
127 4TXE 38F 19.4915
128 5N0J FAD 20.339
129 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 21.0526
130 6EHH 2GE 21.1864
131 3GZ8 APR 22.0339
132 5FUI APY 22.0339
133 4C2X NHW 27.9661
Pocket No.: 2; Query (leader) PDB : 5M6N; Ligand: 7H9; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 5m6n.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4NS0 PIO None
2 3P2H NOO 2.54237
3 4GK9 MAN BMA MAN MAN MAN 2.54237
4 1D6H COA 3.38983
5 4IPH 1FJ 3.38983
6 6GNA FAD 4.23729
7 5IUW IAC 4.23729
8 2RHO GSP 5.08475
9 2Z3U CRR 5.08475
10 1RDL MMA 5.30973
11 5DK4 5BX 5.47112
12 2VAP GDP 5.9322
13 2G50 ALA 5.9322
14 1I1D COA 5.9322
15 1I1D 16G 5.9322
16 1P3D UMA 5.9322
17 1P31 EPU 5.9322
18 5DQY BEZ 6.66667
19 4DS0 A2G GAL NAG FUC 6.77966
20 5N9X 8QN 6.77966
21 4PZ2 NAD 6.77966
22 2WLG SOP 7.90698
23 6CDG PRO GLY LEU TRP LYS SER 9.32203
24 5MW4 5JU 10.1695
25 1AFS NAP 10.1695
26 1VA6 ADP 10.1695
27 1VA6 P2S 10.1695
28 4KVG GTP 11.8644
29 1ELI PYC 11.8644
30 2R75 01G 12.7119
31 2WSA 646 12.7119
32 2WSA MYA 12.7119
33 1XL8 OCB 14.4068
34 3UH0 TSB 18.6441
35 4WK1 2BA 21.1864
36 4B2D SER 22.0339
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