Receptor
PDB id Resolution Class Description Source Keywords
1FEM 1.9 Å NON-ENZYME: TRANSPORT CRYSTALLOGRAPHIC STUDIES ON COMPLEXES BETWEEN RETINOIDS AND PLASMA RETINOL-BINDING PROTEIN BOS TAURUS TRANSPORT PROTEIN
Ref.: CRYSTALLOGRAPHIC STUDIES ON COMPLEXES BETWEEN RETINOIDS AND PLASMA RETINOL-BINDING PROTEIN. J.BIOL.CHEM. V. 269 29613 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
REA A:184;
 Valid;
 none;
 submit data
300.435 C20 H28 O2 CC1=C...
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: REA; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 9CR 1 1
2 REA 1 1
3 BCR 0.724138 0.730769
4 RET 0.704918 0.84
5 AZE 0.7 0.76
6 RTL 0.671875 0.758621
7 ECH 0.589041 0.724138
8 45D 0.410959 0.677419
9 QVM 0.402597 0.724138
Similar Ligands (3D)
Ligand no: 1; Ligand: REA; Similar ligands found: 17
No: Ligand Similarity coefficient
1 4XW 0.9572
2 OXR 0.9413
3 R12 0.9405
4 ETR 0.9379
5 RNE 0.9273
6 R13 0.9166
7 1O8 0.8916
8 2W0 0.8879
9 R4M 0.8869
10 156 0.8733
11 2VR 0.8721
12 29V 0.8699
13 2VP 0.8691
14 9RB 0.8675
15 7CE 0.8637
16 CWC 0.8614
17 B0Z 0.8599
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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