Receptor
PDB id Resolution Class Description Source Keywords
5HWC 2.05 Å NON-ENZYME: BINDING ASPERGILLUS FUMIGATUS FKBP12 P90G PROTEIN BOUND WITH FK506 I SPACE GROUP NEOSARTORYA FUMIGATA (STRAIN ATCC MYA-AF293 / CBS 101355 / FGSC A1100) FKBP12 PROLYL ISOMERASE FK506 ISOMERASE
Ref.: STRUCTURES OF PATHOGENIC FUNGAL FKBP12S REVEAL POSS SELF-CATALYSIS FUNCTION. MBIO V. 7 00492 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FK5 A:201;
Valid;
none;
submit data
804.018 C44 H69 N O12 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HWC 2.05 Å NON-ENZYME: BINDING ASPERGILLUS FUMIGATUS FKBP12 P90G PROTEIN BOUND WITH FK506 I SPACE GROUP NEOSARTORYA FUMIGATA (STRAIN ATCC MYA-AF293 / CBS 101355 / FGSC A1100) FKBP12 PROLYL ISOMERASE FK506 ISOMERASE
Ref.: STRUCTURES OF PATHOGENIC FUNGAL FKBP12S REVEAL POSS SELF-CATALYSIS FUNCTION. MBIO V. 7 00492 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 5HWC - FK5 C44 H69 N O12 C[C@@H]1C[....
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: 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 : 5HWC; Ligand: FK5; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 5hwc.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZO7 K6H 0.009038 0.40514 None
2 3SXS PP2 0.01878 0.40436 1.73913
3 1AJS PLA 0.02704 0.4011 3.47826
4 4TYO 39X 0.005106 0.42441 4.34783
5 1QM5 GLC GLC GLC PO4 SGC GLC 0.04403 0.40216 5.21739
6 1MO9 FAD 0.03939 0.43198 7.82609
7 1MO9 KPC 0.04496 0.42912 7.82609
8 4N70 2HX 0.04308 0.41237 8.69565
9 3GJB AKG 0.01424 0.40018 9.56522
10 1UU1 PMP HSA 0.02281 0.40178 10.4348
11 1QZY TDE 0.01475 0.40962 12.1739
12 2OAZ I96 0.02159 0.40298 12.1739
13 4RQU NAD 0.02085 0.41367 13.913
14 3NVD OAN 0.01054 0.41319 20.8696
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