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 60 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 23 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 (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 5M6N - 7H9 C29 H41 F N5 O2 C[C@@H]1CN....
12 5M6H ic50 = 150 nM 7J6 C28 H38 N5 O3 C[C@@H]1CN....
13 3UW5 Ki = 0.014 uM MAA CHG PRO 0DQ n/a n/a
14 3HL5 - 9JZ C28 H38 N6 O3 C[C@H]1CCN....
15 2VSL Ki = 4 nM MAA LYS PRO PHE n/a n/a
16 2I3H Ki = 0.04 uM ALA VAL PRO TRP n/a n/a
17 3GT9 - 516 C29 H36 N4 O2 S C[C@@H](C(....
18 2I3I Ki = 0.05 uM 618 C25 H32 N6 O3 S Cc1cc(n(n1....
19 3F7I - G13 C28 H38 N4 O3 C[C@@H](C(....
20 1XB0 - ALA VAL PRO ILE ALA GLN LYS n/a n/a
21 3CM2 ic50 = 970 nM X23 C28 H37 N5 O3 CC[C@@H](C....
22 4WVU ic50 = 1.97 uM MAA VAL 3V8 PHE HOX n/a n/a
23 4WVT ic50 = 4.87 uM MAA PHE PRO PHE PHE 3V7 n/a n/a
24 4WVS ic50 = 0.54 uM MAA LPH PRO PHE 4LZ n/a n/a
25 5C7A - 4YE C15 H22 N3 O C[C@@H]1CN....
26 5C0K ic50 = 1200 uM 4WK C8 H18 N3 O2 C[C@@H](C(....
27 5C7C ic50 = 5.5 uM 4YC C17 H25 Cl N3 O C[C@@H]1CN....
28 3UW4 Ki = 0.017 uM MAA CHG PRO 0DQ n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7H9; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 7H9 1 1
2 7H8 0.588235 0.863014
3 7HU 0.578947 0.863014
4 7J6 0.544715 0.878378
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M6N; Ligand: 7H9; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 5m6n.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5L83 ASP TRP GLU ILE VAL 0.0002878 0.49445 None
2 2I0D MUT 0.0136 0.45634 None
3 4J6W CTP 0.007147 0.44683 None
4 2VBU CDP 0.01708 0.42867 None
5 2RKN LP3 0.008483 0.4207 None
6 3E85 BSU 0.03291 0.41973 None
7 1NFS DED 0.006011 0.43042 1.69492
8 2WZ5 MET 0.0003707 0.40359 1.69492
9 3WYJ H78 0.01254 0.45778 2.54237
10 4DSU BZI 0.001018 0.44233 2.54237
11 1IID NHM 0.02603 0.4255 2.54237
12 5A89 FMN 0.04087 0.41621 2.54237
13 1S4M LUM 0.005232 0.44913 3.38983
14 1IYK MYA 0.04095 0.40593 3.38983
15 5F6U 5VK 0.00003853 0.4714 4.23729
16 2X4Z X4Z 0.01078 0.44193 4.23729
17 4HVA 4HV 0.009161 0.43881 4.23729
18 12AS AMP 0.01242 0.42987 4.23729
19 1UYY BGC BGC 0.01093 0.40632 4.23729
20 4GYW UDP 0.04886 0.40258 4.23729
21 1BC5 ACE ASN TRP GLU THR PHE 0.002239 0.44221 5.08475
22 1HXD BTN 0.01361 0.41918 5.08475
23 5X8G S0N 0.04516 0.41905 5.08475
24 5XDT ZI7 0.02526 0.41342 5.08475
25 5XDT MB3 0.03581 0.4103 5.08475
26 3IES M24 0.01416 0.43491 5.9322
27 2I7N ACO 0.007521 0.43322 5.9322
28 2GU8 796 0.03511 0.42614 5.9322
29 5JJU AMP 0.01436 0.40689 5.9322
30 2XIQ MLC 0.04678 0.40067 5.9322
31 4L9I 8PR 0.02275 0.40021 5.9322
32 2YNE NHW 0.03398 0.43885 6.77966
33 2YNE YNE 0.03398 0.43885 6.77966
34 4HWT 1B2 0.008177 0.42954 6.77966
35 1NB9 RBF 0.02134 0.42898 6.77966
36 1NB9 ADP 0.02134 0.42898 6.77966
37 3SXF BK5 0.01857 0.42859 6.77966
38 4F7E 0SH 0.02604 0.42457 6.77966
39 4DE9 VTP 0.01882 0.42434 6.77966
40 3ACL 3F1 0.00915 0.42224 6.77966
41 4IGQ THR M3L GLN 0.01118 0.42169 6.77966
42 2YNC YNC 0.02809 0.41952 6.77966
43 3TAY MN0 0.02957 0.40713 6.77966
44 3A7R LAQ 0.04958 0.40656 6.77966
45 5J75 6GQ 0.006205 0.43013 7.62712
46 2AG4 OLA 0.04336 0.42464 7.62712
47 2AG4 LP3 0.04671 0.42464 7.62712
48 5W4W 9WG 0.02192 0.41889 7.62712
49 1GPM AMP 0.009478 0.40731 7.62712
50 4L3L 5FI 0.04252 0.40378 7.62712
51 1N07 FMN 0.008511 0.44442 8.47458
52 5LYH 7B8 0.01637 0.43025 8.47458
53 3EFS BTN 0.02012 0.40858 8.47458
54 2D1S SLU 0.04329 0.40391 8.47458
55 1RYA GDP 0.03582 0.40307 8.47458
56 3VZ3 NAP 0.03011 0.41344 9.32203
57 5ALC TIQ 0.004059 0.45831 10.1695
58 4RT1 C2E 0.005337 0.43401 10.7143
59 5J8O 6GZ 0.02398 0.4 11.0169
60 3A5Z KAA 0.03581 0.40188 12.7119
61 5UKL SIX 0.02371 0.41368 12.9032
62 5VC5 96M 0.01644 0.42351 13.5593
63 4TWP AXI 0.04952 0.41275 13.5593
64 5C5H 4YB 0.02591 0.41188 15.2542
65 5KJW 53C 0.0005776 0.4522 16.1017
66 3MAX LLX 0.0279 0.40905 16.1017
67 3L9R L9Q 0.02453 0.42144 16.9492
68 3L9R L9R 0.04562 0.40903 16.9492
69 3T4L ZEA 0.02444 0.40126 16.9492
70 2RDE C2E 0.0004945 0.48247 17.7966
71 4R84 CSF 0.01977 0.40448 17.7966
72 3A5Y KAA 0.01506 0.42101 19.4915
73 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.0002744 0.40782 21.0526
74 5FUI APY 0.0002188 0.411 22.0339
75 3GZ8 APR 0.02611 0.40499 22.0339
76 4C2X NHW 0.02502 0.42619 27.9661
Pocket No.: 2; Query (leader) PDB : 5M6N; Ligand: 7H9; Similar sites found: 22
This union binding pocket(no: 2) in the query (biounit: 5m6n.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NS0 PIO 0.01192 0.41118 None
2 3P2H NOO 0.01956 0.40418 2.54237
3 4GK9 MAN BMA MAN MAN MAN 0.01028 0.40099 2.54237
4 4IPH 1FJ 0.03537 0.40046 3.38983
5 1VPD TLA 0.01424 0.40319 4.23729
6 2RHO GSP 0.005858 0.44139 5.08475
7 2VAP GDP 0.006411 0.44512 5.9322
8 1I1D 16G 0.0325 0.40993 5.9322
9 1I1D COA 0.02559 0.40644 5.9322
10 1P3D UMA 0.03698 0.4021 5.9322
11 4DS0 A2G GAL NAG FUC 0.00269 0.41963 6.77966
12 5N9X 8QN 0.02335 0.40701 6.77966
13 5MW4 5JU 0.01655 0.43511 10.1695
14 1AFS NAP 0.02526 0.41467 10.1695
15 3KYG 5GP 5GP 0.001426 0.40024 10.1695
16 4KVG GTP 0.02052 0.41293 11.8644
17 4YEF 4CQ 0.02986 0.41192 12.3596
18 2R75 01G 0.004515 0.45179 12.7119
19 2WSA MYA 0.03387 0.4402 12.7119
20 2WSA 646 0.03387 0.4402 12.7119
21 1PWB GLC 0.01216 0.41544 12.7119
22 1PWB GLC GLC 0.0115 0.4136 12.7119
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