Receptor
PDB id Resolution Class Description Source Keywords
4O9S 2.3 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF RETINOL-BINDING PROTEIN 4 (RBP4)IN COMP NON-RETINOID LIGAND HOMO SAPIENS RETINOL BINDING DISEASE MUTATION RETINOL-BINDING SECRETEDTRANSDUCTION TRANSPORT VISION VITAMIN A TRANSPORT PROTEPROTEIN BINDING
Ref.: STRUCTURE-ASSISTED DISCOVERY OF THE FIRST NON-RETIN LIGANDS FOR RETINOL-BINDING PROTEIN 4. BIOORG.MED.CHEM.LETT. V. 24 2885 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:211;
A:209;
A:207;
A:202;
A:205;
A:213;
A:204;
B:212;
B:213;
B:205;
B:203;
B:202;
B:214;
B:210;
B:208;
B:204;
B:206;
A:214;
B:207;
A:203;
B:209;
A:206;
A:208;
A:210;
A:212;
A:211;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
2RY B:201;
A:201;
Valid;
Valid;
none;
none;
ic50 = 0.28 uM
444.473 C22 H19 F3 N4 O S c1ccc...
PEG A:217;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
CL A:216;
A:215;
B:215;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O9S 2.3 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF RETINOL-BINDING PROTEIN 4 (RBP4)IN COMP NON-RETINOID LIGAND HOMO SAPIENS RETINOL BINDING DISEASE MUTATION RETINOL-BINDING SECRETEDTRANSDUCTION TRANSPORT VISION VITAMIN A TRANSPORT PROTEPROTEIN BINDING
Ref.: STRUCTURE-ASSISTED DISCOVERY OF THE FIRST NON-RETIN LIGANDS FOR RETINOL-BINDING PROTEIN 4. BIOORG.MED.CHEM.LETT. V. 24 2885 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 4O9S ic50 = 0.28 uM 2RY C22 H19 F3 N4 O S c1ccc(c(c1....
2 4PSQ ic50 = 0.44 uM 2WL C21 H21 Cl N4 O c1ccc(cc1)....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4O9S ic50 = 0.28 uM 2RY C22 H19 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 Ki = 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 298 families.
1 4O9S ic50 = 0.28 uM 2RY C22 H19 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 Ki = 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
Ligand no: 1; Ligand: 2RY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2RY 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O9S; Ligand: 2RY; 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: 4o9s.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4O9S; Ligand: 2RY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4o9s.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4O9S; Ligand: 2RY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4o9s.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4O9S; Ligand: 2RY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4o9s.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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