Receptor
PDB id Resolution Class Description Source Keywords
3IHZ 1.67 Å EC: 5.2.1.8 CRYSTAL STRUCTURE OF THE FK506 BINDING DOMAIN OF PLASMODIUM FKBP35 IN COMPLEX WITH FK506 PLASMODIUM VIVAX PLASMODIUM VIVAX FKBP35 FK506 ISOMERASE
Ref.: NMR AND CRYSTALLOGRAPHIC STRUCTURES OF THE FK506 BI DOMAIN OF HUMAN MALARIAL PARASITE PLASMODIUM VIVAX PROTEIN SCI. V. 19 1577 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FK5 A:501;
Valid;
none;
ic50 = 160 nM
804.018 C44 H69 N O12 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IHZ 1.67 Å EC: 5.2.1.8 CRYSTAL STRUCTURE OF THE FK506 BINDING DOMAIN OF PLASMODIUM FKBP35 IN COMPLEX WITH FK506 PLASMODIUM VIVAX PLASMODIUM VIVAX FKBP35 FK506 ISOMERASE
Ref.: NMR AND CRYSTALLOGRAPHIC STRUCTURES OF THE FK506 BI DOMAIN OF HUMAN MALARIAL PARASITE PLASMODIUM VIVAX PROTEIN SCI. V. 19 1577 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4ITZ - SIN ALA LEU PRO PHE NIT n/a n/a
2 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
3 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 C[C@@H]1C[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4ITZ - SIN ALA LEU PRO PHE NIT n/a n/a
2 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
3 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 C[C@@H]1C[....
4 2VN1 - FK5 C44 H69 N O12 C[C@@H]1C[....
5 4QT2 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
6 4QT3 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
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 : 3IHZ; Ligand: FK5; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 3ihz.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.02317 0.419 None
2 5A1S FLC 0.04613 0.40484 None
3 5N17 8FK 0.04187 0.40159 None
4 2VOH CIT 0.0274 0.40864 2.38095
5 4DA5 0H7 0.04451 0.40034 3.96825
6 1VBH PEP 0.02472 0.41989 4.7619
7 2AWN ADP 0.03591 0.40409 4.7619
8 4CNK MEU 0.01537 0.43126 5.55556
9 3GJB AKG 0.04544 0.40312 5.55556
10 2B1N LYS ALA SER VAL GLY 0.0369 0.40414 6.34921
11 5MGJ 7MX 0.03565 0.41083 6.66667
12 5E5U MLI 0.04562 0.40377 7.14286
13 4L80 OXL 0.01459 0.43119 7.93651
14 3CV2 OXL 0.005877 0.46171 9.52381
15 1P7T PYR 0.009247 0.43992 9.52381
16 3NOJ PYR 0.01629 0.44182 10.3175
17 4URX FK1 0.03816 0.41004 10.3175
18 1EJH M7G 0.0187 0.42807 11.1111
19 4UEC MGT 0.04663 0.40253 13.4921
20 1D8C GLV 0.04652 0.40932 15.873
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