Receptor
PDB id Resolution Class Description Source Keywords
5NUN 1.95 Å NON-ENZYME: TRANSPORT ENGINEERED BETA-LACTOGLOBULIN: VARIANT F105L-L39A-M107F IN C WITH CHLORPROMAZINE (LG-LAF-CLP) BOS TAURUS BETA-LACTOGLOBULIN LIPOCALIN COMPLEX MUTATION TRANSPORT
Ref.: THE ENGINEERED BETA-LACTOGLOBULIN WITH COMPLEMENTAR THE CHLORPROMAZINE CHIRAL CONFORMERS. INT. J. BIOL. MACROMOL. V. 114 85 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Z80 A:201;
Valid;
Atoms found MORE than expected: % Diff = 2;
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318.864 C17 H19 Cl N2 S CN(C)...
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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: Z80; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 Z80 1 1
2 P2Z 0.698113 0.916667
3 CXX 0.43662 0.84
4 TFP 0.409639 0.796296
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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