Receptor
PDB id Resolution Class Description Source Keywords
5NUA 1.6 Å NON-ENZYME: TRANSPORT STRUCTURE OF HUMAN URINE RBP4 SATURATED WITH LAURATE HOMO SAPIENS RBP4 PLASMA RETINOL-BINDING PROTEIN LIPOCALIN LAURATE TRPROTEIN
Ref.: HUMAN PLASMA RETINOL-BINDING PROTEIN (RBP4) IS ALSO ACID-BINDING PROTEIN. BIOCHIM. BIOPHYS. ACTA V.1863 458 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:202;
A:203;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
DAO A:201;
 Valid;
 none;
 submit data
200.318 C12 H24 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ERB 1.9 Å NON-ENZYME: TRANSPORT THE INTERACTION OF N-ETHYL RETINAMIDE WITH PLASMA RETINOL-BI PROTEIN (RBP) AND THE CRYSTAL STRUCTURE OF THE RETINOID-RBPA T 1.9 ANGSTROMS RESOLUTION BOS TAURUS RETINOL TRANSPORT
Ref.: THE INTERACTION OF N-ETHYL RETINAMIDE WITH PLASMA RETINOL-BINDING PROTEIN (RBP) AND THE CRYSTAL STRUC THE RETINOID-RBP COMPLEX AT 1.9-A RESOLUTION. J.BIOL.CHEM. V. 268 24873 1993
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 1FEM - REA C20 H28 O2 CC1=C(C(CC....
2 1RBP Kd = 0.19 uM RTL C20 H30 O CC1=C(C(CC....
3 1KT5 - RTL C20 H30 O CC1=C(C(CC....
4 1ERB Kd = 8 nM ETR C22 H33 N O CCNC(=O)C=....
5 1BRP - RTL C20 H30 O CC1=C(C(CC....
6 5NU8 - PLM C16 H32 O2 CCCCCCCCCC....
7 5NU2 - PLM C16 H32 O2 CCCCCCCCCC....
8 1FEN - AZE C20 H30 CC=C(/C)C=....
9 1HBP - RTL C20 H30 O CC1=C(C(CC....
10 5NTY - PLM C16 H32 O2 CCCCCCCCCC....
11 5NUB - DAO C12 H24 O2 CCCCCCCCCC....
12 1FEL - FEN C26 H33 N O2 CC1=C(C(CC....
13 1KT6 - RTL C20 H30 O CC1=C(C(CC....
14 1AQB - RTL C20 H30 O CC1=C(C(CC....
15 5NU7 - RTL C20 H30 O CC1=C(C(CC....
16 1KT7 - RTL C20 H30 O CC1=C(C(CC....
17 5NU9 - PLM C16 H32 O2 CCCCCCCCCC....
18 5NUA - DAO C12 H24 O2 CCCCCCCCCC....
19 1KT4 - RTL C20 H30 O CC1=C(C(CC....
20 1KT3 - RTL C20 H30 O CC1=C(C(CC....
21 5NU6 - PLM C16 H32 O2 CCCCCCCCCC....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4O9S ic50 = 0.28 uM 2RY C22 H21 F3 N4 O S c1ccc(c(c1....
2 4PSQ ic50 = 0.44 uM 2WL C21 H21 Cl N4 O c1ccc(cc1)....
3 1FEM - REA C20 H28 O2 CC1=C(C(CC....
4 1RBP Kd = 0.19 uM RTL C20 H30 O CC1=C(C(CC....
5 1KT5 - RTL C20 H30 O CC1=C(C(CC....
6 1ERB Kd = 8 nM ETR C22 H33 N O CCNC(=O)C=....
7 1BRP - RTL C20 H30 O CC1=C(C(CC....
8 5NU8 - PLM C16 H32 O2 CCCCCCCCCC....
9 5NU2 - PLM C16 H32 O2 CCCCCCCCCC....
10 1FEN - AZE C20 H30 CC=C(/C)C=....
11 1HBP - RTL C20 H30 O CC1=C(C(CC....
12 5NTY - PLM C16 H32 O2 CCCCCCCCCC....
13 5NUB - DAO C12 H24 O2 CCCCCCCCCC....
14 1FEL - FEN C26 H33 N O2 CC1=C(C(CC....
15 1KT6 - RTL C20 H30 O CC1=C(C(CC....
16 1AQB - RTL C20 H30 O CC1=C(C(CC....
17 5NU7 - RTL C20 H30 O CC1=C(C(CC....
18 1KT7 - RTL C20 H30 O CC1=C(C(CC....
19 5NU9 - PLM C16 H32 O2 CCCCCCCCCC....
20 5NUA - DAO C12 H24 O2 CCCCCCCCCC....
21 1KT4 - RTL C20 H30 O CC1=C(C(CC....
22 1KT3 - RTL C20 H30 O CC1=C(C(CC....
23 5NU6 - PLM C16 H32 O2 CCCCCCCCCC....
24 1IIU - RTL C20 H30 O CC1=C(C(CC....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 4O9S ic50 = 0.28 uM 2RY C22 H21 F3 N4 O S c1ccc(c(c1....
2 4PSQ ic50 = 0.44 uM 2WL C21 H21 Cl N4 O c1ccc(cc1)....
3 1FEM - REA C20 H28 O2 CC1=C(C(CC....
4 1RBP Kd = 0.19 uM RTL C20 H30 O CC1=C(C(CC....
5 1KT5 - RTL C20 H30 O CC1=C(C(CC....
6 1ERB Kd = 8 nM ETR C22 H33 N O CCNC(=O)C=....
7 1BRP - RTL C20 H30 O CC1=C(C(CC....
8 5NU8 - PLM C16 H32 O2 CCCCCCCCCC....
9 5NU2 - PLM C16 H32 O2 CCCCCCCCCC....
10 1FEN - AZE C20 H30 CC=C(/C)C=....
11 1HBP - RTL C20 H30 O CC1=C(C(CC....
12 5NTY - PLM C16 H32 O2 CCCCCCCCCC....
13 5NUB - DAO C12 H24 O2 CCCCCCCCCC....
14 1FEL - FEN C26 H33 N O2 CC1=C(C(CC....
15 1KT6 - RTL C20 H30 O CC1=C(C(CC....
16 1AQB - RTL C20 H30 O CC1=C(C(CC....
17 5NU7 - RTL C20 H30 O CC1=C(C(CC....
18 1KT7 - RTL C20 H30 O CC1=C(C(CC....
19 5NU9 - PLM C16 H32 O2 CCCCCCCCCC....
20 5NUA - DAO C12 H24 O2 CCCCCCCCCC....
21 1KT4 - RTL C20 H30 O CC1=C(C(CC....
22 1KT3 - RTL C20 H30 O CC1=C(C(CC....
23 5NU6 - PLM C16 H32 O2 CCCCCCCCCC....
24 1IIU - RTL C20 H30 O CC1=C(C(CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DAO; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: DAO; Similar ligands found: 32
No: Ligand Similarity coefficient
1 TER 0.9527
2 MD2 0.9466
3 SPM 0.9445
4 U4G 0.9437
5 Q9C 0.9408
6 GC7 0.9372
7 O48 0.9349
8 B33 0.9303
9 SSV 0.9222
10 Y39 0.9193
11 XS6 0.9189
12 C14 0.9178
13 BDD 0.9136
14 5D4 0.9062
15 ZE7 0.8990
16 SS9 0.8978
17 9OD 0.8973
18 FOF 0.8923
19 M21 0.8865
20 CBH 0.8793
21 DXJ 0.8791
22 OKS 0.8786
23 HJD 0.8701
24 8AC 0.8661
25 FKS 0.8660
26 HRG 0.8656
27 2YF 0.8632
28 ACA ACA 0.8627
29 PAO 0.8601
30 HZZ 0.8590
31 DTB 0.8557
32 ALY 0.8541
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ERB; Ligand: ETR; 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: 1erb.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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