Receptor
PDB id Resolution Class Description Source Keywords
1C9H 2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF FKBP12.6 IN COMPLEX WITH RAPAMYCIN HOMO SAPIENS FKBP12 RAPAMYCIN COMPLEX RYANODINE RECEPTOR IMMUNE SYSTEM
Ref.: STRUCTURE OF FKBP12.6 IN COMPLEX WITH RAPAMYCIN. ACTA CRYSTALLOGR.,SECT.D V. 56 266 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RAP A:108;
Valid;
none;
submit data
914.172 C51 H79 N O13 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C9H 2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF FKBP12.6 IN COMPLEX WITH RAPAMYCIN HOMO SAPIENS FKBP12 RAPAMYCIN COMPLEX RYANODINE RECEPTOR IMMUNE SYSTEM
Ref.: STRUCTURE OF FKBP12.6 IN COMPLEX WITH RAPAMYCIN. ACTA CRYSTALLOGR.,SECT.D V. 56 266 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
2 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
2 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
3 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
4 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
5 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
6 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
7 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
8 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
9 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
10 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
11 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
12 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
13 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
14 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
15 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
16 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
17 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
18 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
19 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
20 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
21 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
22 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
23 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
24 5HWC - FK5 C44 H69 N O12 C[C@@H]1C[....
25 5HUA - FK5 C44 H69 N O12 C[C@@H]1C[....
26 1YAT - FK5 C44 H69 N O12 C[C@@H]1C[....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1PBK Ki = 0.9 nM RAP C51 H79 N O13 C[C@@H]1CC....
2 5D75 Kd = 200 nM FK5 C44 H69 N O12 C[C@@H]1C[....
3 4JFJ Ki = 2.1 uM 1KU C25 H29 N3 O6 S2 COc1ccc(cc....
4 4DRO ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
5 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
6 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1C[C@....
7 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
8 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
9 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
10 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
11 4JFL Ki = 13.9 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
12 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
13 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
14 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
15 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
16 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
17 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
18 4JFM Ki = 7.6 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
19 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
20 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
21 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
22 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
23 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
24 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
25 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
26 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
27 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
28 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
29 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
30 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
31 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
32 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
33 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
34 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
35 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
36 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
37 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
38 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
39 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
40 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
41 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
42 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
43 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
44 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
45 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
46 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
47 4ITZ - SIN ALA LEU PRO PHE NIT n/a n/a
48 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
49 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 C[C@@H]1C[....
50 2VN1 - FK5 C44 H69 N O12 C[C@@H]1C[....
51 4QT2 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
52 4QT3 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
53 5HWC - FK5 C44 H69 N O12 C[C@@H]1C[....
54 5HUA - FK5 C44 H69 N O12 C[C@@H]1C[....
55 1YAT - FK5 C44 H69 N O12 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RAP; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RAP 1 1
2 RAD 0.912162 0.96875
3 ARD 0.81761 0.898551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C9H; Ligand: RAP; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 1c9h.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TYO 39X 0.001075 0.46325 None
2 5NTW 98N 0.02163 0.41827 None
3 4Q0L V14 0.03413 0.40264 None
4 3W2E NAD 0.04939 0.40877 1.86916
5 3W2E FAD 0.04939 0.40877 1.86916
6 4WUP 3UF 0.04176 0.41991 3.73832
7 2CET PGI 0.0125 0.42842 4.6729
8 3MJE NDP 0.01582 0.42555 4.6729
9 4QJP V1F 0.02612 0.40741 4.6729
10 4Q0K GA3 0.01616 0.4044 4.6729
11 1ZB6 DIN 0.02037 0.41718 5.60748
12 1ZB6 GST 0.02151 0.41718 5.60748
13 5KEW 6SB 0.007573 0.41088 6.54206
14 5HK9 64O 0.01979 0.40575 8.41121
15 3D91 REM 0.04324 0.42432 9.34579
16 1MO9 KPC 0.04764 0.4314 10.2804
17 1MO9 FAD 0.04834 0.43056 10.2804
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