Receptor
PDB id Resolution Class Description Source Keywords
1n4h 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CHARACTERIZATION OF LIGANDS FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA RATTUS NORVEGICUS ALPHA-HELICAL SANDWICH PROTEIN-PEPTIDE-LIGAND COMPLEX HORMONE/GROWTH FACTOR COMPLEX
Ref.: ALL-TRANS RETINOIC ACID IS A LIGAND FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA NAT.STRUCT.BIOL. V. 10 820 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
REA A:500;
Valid;
none;
Kd = 280 nM
300.435 C20 H28 O2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N4H 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CHARACTERIZATION OF LIGANDS FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA RATTUS NORVEGICUS ALPHA-HELICAL SANDWICH PROTEIN-PEPTIDE-LIGAND COMPLEX HORMONE/GROWTH FACTOR COMPLEX
Ref.: ALL-TRANS RETINOIC ACID IS A LIGAND FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA NAT.STRUCT.BIOL. V. 10 820 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 1K4W - STE C18 H36 O2 CCCCCCCCCC....
2 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 1K4W - STE C18 H36 O2 CCCCCCCCCC....
2 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 5NI7 ic50 = 0.02 uM 8Y8 C22 H20 N2 O4 S2 CCS(=O)(=O....
2 6R7K ic50 = 0.00000001 M JUH C27 H24 F6 N2 O5 S CCS(=O)(=O....
3 5NI8 ic50 = 0.02 uM 8Y2 C26 H24 N2 O4 S2 CCS(=O)(=O....
4 5NI5 ic50 = 0.009 uM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
5 5NIB ic50 = 0.019 uM 8Y5 C27 H23 N3 O4 S2 CCS(=O)(=O....
6 6R7A - JUE C24 H25 N3 O4 CC(C)c1ccc....
7 6R7J ic50 = 0.00000001 M JUN C21 H20 F6 N2 O5 S CCS(=O)(=O....
8 4WPF ic50 = 0.25 uM 3SN C23 H28 F N3 O3 S CC(=O)N1CC....
9 1K4W - STE C18 H36 O2 CCCCCCCCCC....
10 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
11 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
12 6ESN ic50 = 0.009 uM BWE C24 H22 F N3 O5 S2 CCS(=O)(=O....
13 5APJ ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
14 3KYT - HC2 C27 H46 O2 CC(C)CCC[C....
15 5G44 - SWX C11 H10 N2 O c1cc(ccc1C....
16 3L0L - HC3 C27 H46 O2 C[C@H](CCC....
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 : 1N4H; Ligand: REA; 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: 1n4h.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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