Receptor
PDB id Resolution Class Description Source Keywords
1BSO 2.23 Å NON-ENZYME: TRANSPORT 12-BROMODODECANOIC ACID BINDS INSIDE THE CALYX OF BOVINE BETA-LACTOGLOBULIN BOS TAURUS BETA-LACTOGLOBULIN LIGAND BINDING X-RAY CRYSTAL STRUCTURETRANSPORT PROTEIN
Ref.: 12-BROMODODECANOIC ACID BINDS INSIDE THE CALYX OF BOVINE BETA-LACTOGLOBULIN. FEBS LETT. V. 438 272 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BRC A:388;
Valid;
none;
submit data
279.214 C12 H23 Br O2 C(CCC...
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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 209 families.
1 3NQ3 Kd = 166 uM 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 = 2040000 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 = 0.00000145 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 = 0.00000145 M EW8 C19 H38 O2 CCCCCCCCCC....
17 6GHH Kd = 0.00000145 M TDA C13 H26 O2 CCCCCCCCCC....
18 6GF9 Kd = 0.00000145 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 175 families.
1 3NQ3 Kd = 166 uM 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 = 2040000 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 = 0.00000145 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 = 0.00000145 M EW8 C19 H38 O2 CCCCCCCCCC....
17 6GHH Kd = 0.00000145 M TDA C13 H26 O2 CCCCCCCCCC....
18 6GF9 Kd = 0.00000145 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 149 families.
1 3NQ3 Kd = 166 uM 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 = 2040000 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 = 0.00000145 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 = 0.00000145 M EW8 C19 H38 O2 CCCCCCCCCC....
17 6GHH Kd = 0.00000145 M TDA C13 H26 O2 CCCCCCCCCC....
18 6GF9 Kd = 0.00000145 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
Ligand no: 1; Ligand: BRC; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 BRC 1 1
2 AZ1 0.708333 0.695652
3 PML 0.6 0.652174
4 F15 0.566667 0.666667
5 EW8 0.566667 0.666667
6 DCR 0.566667 0.666667
7 X90 0.566667 0.666667
8 DKA 0.566667 0.666667
9 TDA 0.566667 0.666667
10 STE 0.566667 0.666667
11 PLM 0.566667 0.666667
12 DAO 0.566667 0.666667
13 MYR 0.566667 0.666667
14 12H 0.566667 0.73913
15 F23 0.566667 0.666667
16 KNA 0.566667 0.666667
17 11A 0.566667 0.666667
18 8AC 0.548387 0.62963
19 OCA 0.533333 0.666667
20 0L1 0.52 0.608696
21 011 0.516129 0.62963
22 SHV 0.5 0.625
23 M12 0.485714 0.64
24 BNV 0.447368 0.64
25 BMJ 0.447368 0.64
26 D0G 0.447368 0.64
27 MYZ 0.447368 0.666667
28 ELA 0.435897 0.64
29 PAM 0.435897 0.64
30 OLA 0.435897 0.64
31 NER 0.435897 0.64
32 VCA 0.435897 0.64
33 SHO 0.433333 0.652174
34 ODD 0.404762 0.615385
35 BDD 0.4 0.727273
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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