Receptor
PDB id Resolution Class Description Source Keywords
1GX8 2.4 Å NON-ENZYME: TRANSPORT BOVINE BETA-LACTOGLOBULIN COMPLEXED WITH RETINOL, TRIGONAL L BOS TAURUS LIPOCALIN MILK WHEY TRANSPORT BOVINE RETINOL-BINDING ALL
Ref.: THE LIGAND-BINDING SITE OF BOVINE BETA-LACTOGLOBULI EVIDENCE FOR A FUNCTION? J.MOL.BIOL. V. 318 1043 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RTL A:1163;
Valid;
none;
submit data
286.452 C20 H30 O CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GJ5 2.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF A SECONDARY VITAMIN D3 BINDING SITE OF MILK BETA-LACTOGLOBULIN BOS TAURUS BETA-LACTOGLOBULIN VITAMIN D3 TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURE OF A SECONDARY VITAMIN D3 BINDING SITE OF MILK BETA-LACTOGLOBULIN. PROTEINS V. 71 1197 2008
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 3NQ3 Ka = 6000 M^-1 DKA C10 H20 O2 CCCCCCCCCC....
2 1GX8 - RTL C20 H30 O CC1=C(C(CC....
3 3UEX - STE C18 H36 O2 CCCCCCCCCC....
4 5NUK - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
5 1B0O - PLM C16 H32 O2 CCCCCCCCCC....
6 3UEV Ka = 778000 M^-1 MYR C14 H28 O2 CCCCCCCCCC....
7 1GX9 - REA C20 H28 O2 CC1=C(C(CC....
8 3UEW Ka = 2043000 M^-1 PLM C16 H32 O2 CCCCCCCCCC....
9 3NQ9 Kd = 92.6 uM OCA C8 H16 O2 CCCCCCCC(=....
10 5NUN - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
11 6GFS Kd = 0.000000064 M F15 C15 H30 O2 CCCCCCCCCC....
12 3UEU Ka = 172000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
13 4IB6 Ka = 248000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
14 4Y0Q Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
15 5NUM - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
16 6GE7 Kd = 0.867 uM EW8 C19 H38 O2 CCCCCCCCCC....
17 6GHH Kd = 0.000000064 M TDA C13 H26 O2 CCCCCCCCCC....
18 6GF9 Kd = 0.000000064 M X90 C17 H34 O2 CCCCCCCCCC....
19 2GJ5 Kd = 4.74 nM VD3 C27 H44 O CC(C)CCC[C....
20 4Y0P Ka = 885 M^-1 TE4 C15 H24 N2 O2 CCCCNc1ccc....
21 1BSO - BRC C12 H23 Br O2 C(CCCCCC(=....
22 4Y0R Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
23 5K06 - MYR C14 H28 O2 CCCCCCCCCC....
24 5HTD - MYR C14 H28 O2 CCCCCCCCCC....
25 1GXA - PLM C16 H32 O2 CCCCCCCCCC....
26 4Y0S Ka = 20800 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 3NQ3 Ka = 6000 M^-1 DKA C10 H20 O2 CCCCCCCCCC....
2 1GX8 - RTL C20 H30 O CC1=C(C(CC....
3 3UEX - STE C18 H36 O2 CCCCCCCCCC....
4 5NUK - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
5 1B0O - PLM C16 H32 O2 CCCCCCCCCC....
6 3UEV Ka = 778000 M^-1 MYR C14 H28 O2 CCCCCCCCCC....
7 1GX9 - REA C20 H28 O2 CC1=C(C(CC....
8 3UEW Ka = 2043000 M^-1 PLM C16 H32 O2 CCCCCCCCCC....
9 3NQ9 Kd = 92.6 uM OCA C8 H16 O2 CCCCCCCC(=....
10 5NUN - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
11 6GFS Kd = 0.000000064 M F15 C15 H30 O2 CCCCCCCCCC....
12 3UEU Ka = 172000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
13 4IB6 Ka = 248000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
14 4Y0Q Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
15 5NUM - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
16 6GE7 Kd = 0.867 uM EW8 C19 H38 O2 CCCCCCCCCC....
17 6GHH Kd = 0.000000064 M TDA C13 H26 O2 CCCCCCCCCC....
18 6GF9 Kd = 0.000000064 M X90 C17 H34 O2 CCCCCCCCCC....
19 2GJ5 Kd = 4.74 nM VD3 C27 H44 O CC(C)CCC[C....
20 4Y0P Ka = 885 M^-1 TE4 C15 H24 N2 O2 CCCCNc1ccc....
21 1BSO - BRC C12 H23 Br O2 C(CCCCCC(=....
22 4Y0R Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
23 5K06 - MYR C14 H28 O2 CCCCCCCCCC....
24 5HTD - MYR C14 H28 O2 CCCCCCCCCC....
25 1GXA - PLM C16 H32 O2 CCCCCCCCCC....
26 4Y0S Ka = 20800 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 3NQ3 Ka = 6000 M^-1 DKA C10 H20 O2 CCCCCCCCCC....
2 1GX8 - RTL C20 H30 O CC1=C(C(CC....
3 3UEX - STE C18 H36 O2 CCCCCCCCCC....
4 5NUK - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
5 1B0O - PLM C16 H32 O2 CCCCCCCCCC....
6 3UEV Ka = 778000 M^-1 MYR C14 H28 O2 CCCCCCCCCC....
7 1GX9 - REA C20 H28 O2 CC1=C(C(CC....
8 3UEW Ka = 2043000 M^-1 PLM C16 H32 O2 CCCCCCCCCC....
9 3NQ9 Kd = 92.6 uM OCA C8 H16 O2 CCCCCCCC(=....
10 5NUN - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
11 6GFS Kd = 0.000000064 M F15 C15 H30 O2 CCCCCCCCCC....
12 3UEU Ka = 172000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
13 4IB6 Ka = 248000 M^-1 DAO C12 H24 O2 CCCCCCCCCC....
14 4Y0Q Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
15 5NUM - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
16 6GE7 Kd = 0.867 uM EW8 C19 H38 O2 CCCCCCCCCC....
17 6GHH Kd = 0.000000064 M TDA C13 H26 O2 CCCCCCCCCC....
18 6GF9 Kd = 0.000000064 M X90 C17 H34 O2 CCCCCCCCCC....
19 2GJ5 Kd = 4.74 nM VD3 C27 H44 O CC(C)CCC[C....
20 4Y0P Ka = 885 M^-1 TE4 C15 H24 N2 O2 CCCCNc1ccc....
21 1BSO - BRC C12 H23 Br O2 C(CCCCCC(=....
22 4Y0R Ka = 3000 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
23 5K06 - MYR C14 H28 O2 CCCCCCCCCC....
24 5HTD - MYR C14 H28 O2 CCCCCCCCCC....
25 1GXA - PLM C16 H32 O2 CCCCCCCCCC....
26 4Y0S Ka = 20800 M^-1 PX9 C17 H27 N O3 CCCCOc1ccc....
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 : 2GJ5; Ligand: VD3; 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: 2gj5.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2GJ5; Ligand: VD3; 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: 2gj5.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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