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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@@...
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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 510 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 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 : 5HWC; Ligand: FK5; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 5hwc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5VKI THR NGA GAL NAG None
2 3ZO7 K6H None
3 2B99 RDL 1.73913
4 3SXS PP2 1.73913
5 1Q23 FUA 3.47826
6 1AJS PLA 3.47826
7 4TYO 39X 4.34783
8 2ZAT NAP 4.34783
9 4P6W MOF 4.34783
10 2JAP NDP 5.21739
11 2JAH NDP 5.21739
12 5FAW CHT 5.21739
13 1QM5 GLC GLC GLC PO4 SGC GLC 5.21739
14 6F68 4EU 5.21739
15 2WW5 CHT 6.08696
16 2YOO K2B 6.08696
17 1MO9 FAD 7.82609
18 1MO9 KPC 7.82609
19 4E2J MOF 9.56522
20 3GJB AKG 9.56522
21 1UU1 PMP HSA 10.4348
22 5OO5 UUA 12.1739
23 1QZY TDE 12.1739
24 5VGS 9A4 12.1739
25 2OAZ I96 12.1739
26 4RQU NAD 13.913
27 3NVD OAN 20.8696
28 2PWG CTS 28.6957
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