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Receptor
PDB id Resolution Class Description Source Keywords
5D75 1.83 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF HUMAN FKBD25 IN COMPLEX WITH FK506 HOMO SAPIENS FK506 FKBP25 FKBP3 IMMUNOPHILIN INHIBITOR ISOMERASE-INHCOMPLEX
Ref.: CRYSTAL STRUCTURE OF THE FK506 BINDING DOMAIN OF HU FKBP25 IN COMPLEX WITH FK506. PROTEIN SCI. V. 25 905 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6JZ A:302;
A:303;
Invalid;
Invalid;
none;
none;
submit data
250.332 C12 H26 O5 CCOCC...
FK5 A:301;
Valid;
none;
Kd = 200 nM
804.018 C44 H69 N O12 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PBK 2.5 Å EC: 5.-.-.- HOMOLOGOUS DOMAIN OF HUMAN FKBP25 HOMO SAPIENS FKBP12 HOMOLOGOUS DOMAIN OF HFKBP25 ISOMERASE
Ref.: STRUCTURE OF THE HUMAN 25 KDA FK506 BINDING PROTEIN COMPLEXED WITH RAPAMYCIN. J.AM.CHEM.SOC. V. 118 1231 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 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[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 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[....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 5OBK - 9QN C21 H23 Cl2 N3 O4 S c1ccnc(c1)....
12 4JFL Ki = 13.9 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
13 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
14 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
15 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
16 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
17 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
18 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
19 4JFM Ki = 7.6 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
20 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
21 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
22 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
23 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
24 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
25 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
26 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
27 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
28 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
29 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
30 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
31 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
32 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
33 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
34 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
35 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
36 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
37 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
38 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
39 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
40 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
41 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
42 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
43 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
44 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
45 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
46 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
47 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
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: FK5; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FK5 1 1
2 FKA 0.746667 0.871429
3 818 0.714286 0.968254
4 858 0.660494 0.847222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PBK; Ligand: RAP; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 1pbk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1MO9 FAD 4.31034
2 1MO9 KPC 4.31034
3 1UJ2 C5P 5.17241
4 1UJ2 ADP 5.17241
5 5JIB OIA 6.03448
6 4P6W MOF 6.03448
7 1XF1 CIT 9.48276
8 4RIF 3R2 9.48276
9 5VGS 9A4 9.48276
10 2YOO K2B 11.2069
11 4D1J DGJ 12.069
12 3OND NAD 12.931
13 1O72 PC 12.931
14 1Q6I FK5 48.2759
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