Receptor
PDB id Resolution Class Description Source Keywords
5C1M 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ACTIVE MU-OPIOID RECEPTOR BOUND TO THE BU72 MUS MUSCULUS LIGANDS MICE AGONISTS MORPHINANS ACTIVATION RECEPTORS MU NANOBODY SIGNALING PROTEIN-ANTAGONIST COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO MU-OPIOID RECEPTOR ACTIVAT NATURE V. 524 315 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4VO A:401;
Valid;
none;
Ki = 21 pM
428.566 C28 H32 N2 O2 C[C@@...
PO4 A:405;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
P6G A:407;
A:406;
Invalid;
Invalid;
none;
none;
submit data
282.331 C12 H26 O7 C(COC...
CLR A:404;
Valid;
none;
submit data
386.654 C27 H46 O CC(C)...
OLC A:403;
A:402;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.28;
Atoms found LESS than expected: % Diff = 0.36;
submit data
356.54 C21 H40 O4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5C1M 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ACTIVE MU-OPIOID RECEPTOR BOUND TO THE BU72 MUS MUSCULUS LIGANDS MICE AGONISTS MORPHINANS ACTIVATION RECEPTORS MU NANOBODY SIGNALING PROTEIN-ANTAGONIST COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO MU-OPIOID RECEPTOR ACTIVAT NATURE V. 524 315 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5C1M Ki = 21 pM 4VO C28 H32 N2 O2 C[C@@]12C[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 5C1M Ki = 21 pM 4VO C28 H32 N2 O2 C[C@@]12C[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 5C1M Ki = 21 pM 4VO C28 H32 N2 O2 C[C@@]12C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4VO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4VO 1 1
Ligand no: 2; Ligand: CLR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 CLR 1 1
2 HC3 0.807692 0.921053
3 HC9 0.666667 0.894737
4 Y01 0.638298 0.853659
5 HCD 0.58427 0.921053
6 HC2 0.58427 0.921053
7 5JK 0.573034 0.921053
8 HCR 0.573034 0.921053
9 2OB 0.560748 0.8
10 2DC 0.543478 0.829268
11 CLL 0.535714 0.8
12 PLO 0.529412 0.864865
13 K2B 0.494624 0.861111
14 XCA 0.46 0.829268
15 AND 0.44186 0.864865
16 0T9 0.432692 0.825
17 L39 0.428571 0.785714
18 DL4 0.407767 0.804878
Ligand no: 3; Ligand: OLC; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 OLB 1 1
2 OLC 1 1
3 MVC 0.958333 1
4 78M 0.9375 1
5 78N 0.9375 1
6 GYM 0.808511 0.969697
7 NKP 0.683333 0.688889
8 1AG 0.62069 1
9 PGW 0.597222 0.733333
10 PGV 0.589041 0.733333
11 DR9 0.589041 0.733333
12 P6L 0.581081 0.733333
13 S12 0.577465 0.627451
14 OZ2 0.573333 0.733333
15 PGM 0.571429 0.727273
16 P3A 0.558442 0.733333
17 NKN 0.533333 0.666667
18 L2C 0.525424 0.828571
19 DGA 0.525424 0.828571
20 DDR 0.525424 0.828571
21 OLA 0.519231 0.617647
22 NER 0.519231 0.617647
23 ELA 0.519231 0.617647
24 L9Q 0.5 0.603774
25 LOP 0.5 0.603774
26 VCA 0.490566 0.617647
27 PAM 0.490566 0.617647
28 ZPE 0.487179 0.603774
29 MPG 0.483871 0.941176
30 TGL 0.482759 0.722222
31 LHG 0.472222 0.711111
32 PGT 0.472222 0.711111
33 1O2 0.46988 0.711111
34 LBR 0.469697 0.805556
35 B7N 0.469136 0.607843
36 PVC 0.46875 0.815789
37 3TF 0.464286 0.711111
38 RCL 0.453125 0.705882
39 G2A 0.446429 0.882353
40 2JT 0.446429 0.882353
41 GP7 0.435294 0.603774
42 2WA 0.432836 0.885714
43 3WM 0.432836 0.885714
44 2WM 0.432836 0.885714
45 1L2 0.428571 0.711111
46 PGK 0.426829 0.666667
47 3PH 0.426471 0.630435
48 6PH 0.426471 0.630435
49 7PH 0.426471 0.630435
50 LPP 0.426471 0.630435
51 AGA 0.421053 0.711111
52 PX2 0.42029 0.608696
53 7P9 0.42029 0.630435
54 SPL 0.41791 0.608696
55 18C 0.41791 0.608696
56 16C 0.41791 0.608696
57 PEK 0.411765 0.603774
58 VA 0.40678 0.617647
59 GGD 0.40625 0.680851
60 8ND 0.405797 0.636364
61 CD4 0.405405 0.666667
62 EIC 0.4 0.647059
63 CDL 0.4 0.622222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C1M; Ligand: 4VO; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 5c1m.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YMT DR9 0.01429 0.41281 3.25203
2 5FQK 6NT 0.01791 0.40313 3.34572
3 2W3L DRO 0.01558 0.40402 3.47222
4 3TL1 JRO 0.01625 0.40211 4
5 3KO0 TFP 0.01914 0.40255 4.9505
6 5A1S FLC 0.01162 0.41271 5.06757
7 3FS1 MYR 0.003422 0.40761 5.21739
8 3I0O SMI 0.005472 0.42878 5.6
9 4K7O EKZ 0.01503 0.4022 5.6
10 5MWE TCE 0.01576 0.40276 6.17284
11 1KYZ FER 0.004771 0.43078 6.4
12 2OCI TYC 0.0127 0.40858 6.69291
13 3AQT RCO 0.01294 0.41228 7.2
14 3O01 DXC 0.0002508 0.48396 8
15 3ZQE DXC 0.01412 0.40531 8
16 1ZOY UQ1 0.006495 0.42523 9.45946
17 1XZ3 ICF 0.007234 0.44056 9.77011
18 3KP6 SAL 0.005951 0.43818 9.93377
19 5CHR 4NC 0.002732 0.44394 10.219
20 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.002883 0.40808 11.0092
21 1ZPD CIT 0.006998 0.42449 12
22 5N18 8HZ 0.01252 0.40954 18.3486
23 5V4R MGT 0.01731 0.40537 19.7531
24 4X8D AVI 0.01601 0.40837 29.6
25 2RH1 CAU 0.00008089 0.4695 34.1216
Pocket No.: 2; Query (leader) PDB : 5C1M; Ligand: OLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5c1m.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5C1M; Ligand: OLC; Similar sites found: 36
This union binding pocket(no: 3) in the query (biounit: 5c1m.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.0177 0.41466 None
2 1TV5 N8E 0.001576 0.40496 2.4
3 1YMT DR9 0.02899 0.43194 3.25203
4 2O5L MNR 0.001398 0.46381 3.92157
5 1GHE ACO 0.005571 0.4358 3.9548
6 3Q8G PEE 0.002841 0.5059 4.0625
7 2HU5 GLY PHE 0.0003842 0.47786 4.8
8 5V13 JH3 0.004664 0.45102 4.8
9 2BHW NEX 0.009501 0.41211 4.8
10 3SVJ 4LI 0.003206 0.45412 4.92611
11 3NTD COA 0.01995 0.42361 5.06757
12 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.0003039 0.41802 5.21739
13 1RL4 BL5 0.007262 0.42939 5.31915
14 2HW2 RFP 0.00965 0.43353 6.29371
15 4RHP PEF 0.006952 0.44048 6.4
16 2YFB SIN 0.0074 0.41495 6.4
17 4DXJ 0M9 0.01974 0.40791 6.4
18 3O01 DXC 0.0007063 0.48832 8
19 5JNN 6LM 0.01205 0.44819 8
20 2YNC YNC 0.00005464 0.56056 8.44595
21 3TDC 0EU 0.0004516 0.44195 8.8
22 1OQC FAD 0.0146 0.43735 8.8
23 2EW5 Y12 0.002108 0.46538 8.83978
24 2VWA PTY 0.001651 0.40455 8.91089
25 1AWI PRO PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01414 0.4242 9.42029
26 1XZ3 ICF 0.003851 0.4249 9.77011
27 3KP6 SAL 0.002958 0.41206 9.93377
28 4U0S ADP 0.03821 0.41156 10.1351
29 2CIX CEJ 0.003684 0.41323 10.4
30 5UC9 MYR 0.0002481 0.40977 10.4
31 4E90 7RG 0.005095 0.45034 11.2
32 3LSJ PLM COA 0.005291 0.46963 12.8
33 3LSJ COA PLM 0.02424 0.40798 12.8
34 4Y2H SAH 0.003912 0.47466 13.6
35 4Y2H 49K 0.01984 0.44299 13.6
36 3WCA FPS 0.002889 0.47121 14.4
Pocket No.: 4; Query (leader) PDB : 5C1M; Ligand: CLR; Similar sites found: 16
This union binding pocket(no: 4) in the query (biounit: 5c1m.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GHE ACO 0.01911 0.41545 3.9548
2 3NTD COA 0.03781 0.40942 5.06757
3 5MWE TCE 0.003967 0.41461 6.17284
4 4RHP PEF 0.01382 0.41361 6.4
5 3O01 DXC 0.0004658 0.44666 8
6 2VWA PTY 0.006531 0.40671 8.91089
7 4URX FK1 0.02443 0.41524 9.6
8 4I90 CHT 0.01241 0.40349 9.6
9 1MT1 AG2 0.01035 0.40406 9.73451
10 1XZ3 ICF 0.006231 0.42307 9.77011
11 5CHR 4NC 0.004788 0.42118 10.219
12 1YRO UDP 0.01144 0.40565 11.2
13 1ZPD CIT 0.0123 0.41205 12
14 3WCA FPS 0.02854 0.41355 14.4
15 5TVI MYR 0.008381 0.44978 19.5652
16 5V4R MGT 0.001112 0.45782 19.7531
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