Receptor
PDB id Resolution Class Description Source Keywords
1KT4 1.46 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF BOVINE HOLO-RBP AT PH 3.0 BOS TAURUS RBP RETINOL BINDING TRANSPORT PROTEIN
Ref.: HIGH-RESOLUTION STRUCTURES OF RETINOL-BINDING PROTEIN IN COMPLEX WITH RETINOL: PH-INDUCED PROTEIN STRUCTURAL CHANGES IN THE CRYSTAL STATE J.MOL.BIOL. V. 329 841 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RTL A:184;
Valid;
none;
submit data
286.452 C20 H30 O CC1=C...
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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: RTL; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 RTL 1 1
2 RNE 0.766667 0.709677
3 BCR 0.736842 0.703704
4 AZE 0.711864 0.730769
5 RET 0.688525 0.740741
6 REA 0.671875 0.758621
7 9CR 0.671875 0.758621
8 ETR 0.614286 0.638889
9 OXR 0.57971 0.774194
10 ECH 0.575342 0.645161
11 3ON 0.417722 0.71875
Similar Ligands (3D)
Ligand no: 1; Ligand: RTL; Similar ligands found: 5
No: Ligand Similarity coefficient
1 R12 0.9139
2 BOG 0.8648
3 JPW 0.8646
4 9RB 0.8576
5 R13 0.8554
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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