Receptor
PDB id Resolution Class Description Source Keywords
4J4O 1.73 Å EC: 5.2.1.8 CRYSTAL STRUCTURE OF FK506 BINDING DOMAIN OF PLASMODIUM VIVA IN COMPLEX WITH D44 PLASMODIUM VIVAX SAI-1 D44 FKBP35 FK506 ISOMERASE-ISOMERASE INHIBITOR COMPLEX
Ref.: SMALL MOLECULE PLASMODIUM FKBP35 INHIBITOR AS A POT ANTIMALARIA AGENT. SCI REP V. 3 2501 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
D44 A:201;
 Valid;
 none;
 submit data
312.389 C16 H16 N4 O S CCc1c...
GOL A:205;
A:202;
A:204;
A:203;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(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 30 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 20 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 (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: D44; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 D44 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: D44; Similar ligands found: 17
No: Ligand Similarity coefficient
1 PT1 0.9084
2 78H 0.9080
3 17W 0.8986
4 OA5 0.8895
5 873 0.8889
6 2ZT 0.8869
7 GK0 0.8838
8 9M9 0.8834
9 M62 0.8820
10 87F 0.8782
11 BXB 0.8695
12 APT 0.8682
13 XEB 0.8677
14 B7U 0.8645
15 2BC 0.8638
16 0SL 0.8626
17 YH1 0.8549
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IHZ; 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: 3ihz.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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