Receptor
PDB id Resolution Class Description Source Keywords
5HUA 1.3 Å EC: 5.2.1.8 STRUCTURE OF C. GLABRATA FKBP12-FK506 COMPLEX CANDIDA GLABRATA (STRAIN ATCC 2001 / CJCM 3761 / NBRC 0622 / NRRL Y-65) FKBP12 FUNGAL PATHOGEN FK506 SELF CATALYSIS 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
5HUA 1.3 Å EC: 5.2.1.8 STRUCTURE OF C. GLABRATA FKBP12-FK506 COMPLEX CANDIDA GLABRATA (STRAIN ATCC 2001 / CJCM 3761 / NBRC 0622 / NRRL Y-65) FKBP12 FUNGAL PATHOGEN FK506 SELF CATALYSIS ISOMERASE
Ref.: STRUCTURES OF PATHOGENIC FUNGAL FKBP12S REVEAL POSS SELF-CATALYSIS FUNCTION. MBIO V. 7 00492 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 5HUA - FK5 C44 H69 N O12 C[C@@H]1C[....
2 1YAT - 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 20 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 (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1PBK Ki = 0.9 nM RAP C51 H79 N O13 C[C@@H]1CC....
2 5D75 Ki = 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 6TXX - 37K C46 H60 N2 O10 COc1ccc(cc....
6 6TX7 Kd = 2.7 nM V1L C5 H9 N O C1CCNC(=O)....
7 6SAF Ki = 0.23 uM L2Q C40 H54 N2 O8 COc1ccc(cc....
8 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
9 6TX4 Kd = 1.3 nM HRZ C5 H5 N O C1=CC(=O)N....
10 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1C[C@....
11 6TX5 Kd = 2.9 nM 4MZ C4 H6 N2 Cc1c[nH]cn....
12 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
13 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
14 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
15 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
16 5OBK - 9QN C21 H23 Cl2 N3 O4 S c1ccnc(c1)....
17 4JFL Kd = 10.5 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
18 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
19 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
20 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
21 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
22 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
23 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
24 4JFM Kd = 3.3 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
25 6TX9 - HYN C3 H4 N2 O2 C1C(=O)NC(....
26 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
27 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
28 6TX6 - NCA C6 H6 N2 O c1cc(cnc1)....
29 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
30 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
31 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
32 2DG9 - RAP C51 H79 N O13 C[C@@H]1CC....
33 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
34 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 C[C@@H]1C[....
35 2FKE - FK5 C44 H69 N O12 C[C@@H]1C[....
36 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CC[C@@H]1C....
37 1FKJ - FK5 C44 H69 N O12 C[C@@H]1C[....
38 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
39 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 C[C@@H]1C[....
40 2DG3 - RAP C51 H79 N O13 C[C@@H]1CC....
41 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
42 1FKL - RAP C51 H79 N O13 C[C@@H]1CC....
43 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
44 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 C[C@@H]1C[....
45 1D7I Kd = 250 uM DSS C3 H8 O S2 CSC[S@@](=....
46 1FKB Kd = 0.2 nM RAP C51 H79 N O13 C[C@@H]1CC....
47 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
48 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
49 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CC[C@@H](c....
50 1FKD - 818 C43 H69 N O13 CC[C@@H]1C....
51 2DG4 - RAP C51 H79 N O13 C[C@@H]1CC....
52 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
53 1C9H - RAP C51 H79 N O13 C[C@@H]1CC....
54 5HKG - RAP C51 H79 N O13 C[C@@H]1CC....
55 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
56 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 C[C@@H]1C[....
57 2VN1 - FK5 C44 H69 N O12 C[C@@H]1C[....
58 4QT2 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
59 4QT3 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
60 5HWC - FK5 C44 H69 N O12 C[C@@H]1C[....
61 5HUA - FK5 C44 H69 N O12 C[C@@H]1C[....
62 1YAT - FK5 C44 H69 N O12 C[C@@H]1C[....
63 6J2M - FK5 C44 H69 N O12 C[C@@H]1C[....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: FK5; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HUA; Ligand: FK5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5hua.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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