Receptor
PDB id Resolution Class Description Source Keywords
1A7X 2 Å EC: 5.2.1.8 FKBP12-FK1012 COMPLEX HOMO SAPIENS ISOMERASE IMMUNOPHILIN
Ref.: CHEMICAL INDUCERS OF DIMERIZATION: THE ATOMIC STRUC FKBP12-FK1012A-FKBP12. BIOORG.MED.CHEM.LETT. V. 8 1 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FKA B:201;
Valid;
none;
Kd = 0.2 nM
941.154 C51 H76 N2 O14 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FKB 1.7 Å EC: 5.2.1.8 ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP- 12 COMPLEX HOMO SAPIENS ISOMERASE
Ref.: ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP-12 COMPLEX J.AM.CHEM.SOC. V. 113 7433 1991
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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(....
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: FKA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FKA 1 1
2 FK5 0.746667 0.871429
3 818 0.617284 0.871429
4 858 0.616667 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FKB; Ligand: RAP; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 1fkb.bio1) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4P8O 883 0.0368 0.40196 None
2 2V8W MGO 0.02955 0.411 2.80374
3 3PUR 2HG 0.02068 0.42119 3.73832
4 3PDT ADP 0.02135 0.4032 4.6729
5 3WLV AZA 0.04124 0.40319 5.60748
6 5TFZ 7BC 0.02207 0.4136 6.54206
7 1JLX GAL A2G MBN 0.006696 0.4461 7.47664
8 4CCN OGA 0.03826 0.40436 8.41121
9 2D24 XYS XYS 0.04686 0.41359 10.2804
10 3VO1 FAD 0.01493 0.40726 10.2804
11 3P7G MAN 0.02235 0.42305 25.2336
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