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Receptor
PDB id Resolution Class Description Source Keywords
5HUA 1.3 Å NON-ENZYME: BINDING 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 NON-ENZYME: BINDING 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 510 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 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 : 5HUA; Ligand: FK5; Similar sites found with APoc: 44
This union binding pocket(no: 1) in the query (biounit: 5hua.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5E1M PRO PRO LYS ARG ILE ALA None
2 5E1M SAH None
3 5N17 8FK None
4 1OC7 MA3 1.73913
5 2XVE FAD 3.47826
6 4E2J MOF 3.47826
7 4P6W MOF 3.47826
8 4ZVV GN0 4.34783
9 4ZVV NAD 4.34783
10 2Z6J FMN 4.34783
11 1XPM HMG 4.34783
12 1XPK HMG 4.34783
13 1Q23 FUA 5.21739
14 5HWO HMG 5.21739
15 3QCJ NX4 6.08696
16 1HKK NAA NAA AMI 6.08696
17 3CIF G3H 6.08696
18 3L4S NAD 6.08696
19 2BTO GTP 6.95652
20 4OMJ 2TX 6.95652
21 4ZAH T5K 6.95652
22 3B1Q NOS 6.95652
23 2NVA PL2 6.95652
24 2FZW NAD 7.82609
25 4TYO 39X 7.82609
26 3E85 BSU 8.69565
27 3GJB AKG 9.56522
28 6A0S NDP 9.56522
29 6A0S HSE 9.56522
30 5FKP 6UL 9.56522
31 3RYC GTP 10.4348
32 5EYP GDP 10.4348
33 4LNU GDP 10.4348
34 5EIB GTP 10.4348
35 3RYC GDP 10.4348
36 1MO9 FAD 12.1739
37 1MO9 KPC 12.1739
38 4OYA 1VE 13.913
39 3M94 M7M 14.7826
40 4UEC MGT 15.6522
41 5ABX MGP 16.5217
42 2R40 EPH 23.4783
43 1OLM VTQ 26.9565
44 1Q6I FK5 48.6957
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