Receptor
PDB id Resolution Class Description Source Keywords
6AP7 1.51 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF DAD2 IN COMPLEX WITH 2-(2-METHYL-3-NITR BENZOIC ACID PETUNIA HYBRIDA ALPHA/BETA HYDROLASE PLANT PROTEIN
Ref.: INHIBITION OF STRIGOLACTONE RECEPTORS BYN-PHENYLANT ACID DERIVATIVES: STRUCTURAL AND FUNCTIONAL INSIGHT J. BIOL. CHEM. V. 293 6530 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:302;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
BNY A:300;
B:301;
Valid;
Valid;
none;
none;
Ki = 0.16 uM
272.256 C14 H12 N2 O4 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AP6 1.65 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF DAD2 IN COMPLEX WITH TOLFENAMIC ACID PETUNIA HYBRIDA ALPHA/BETA HYDROLASE PLANT PROTEIN
Ref.: INHIBITION OF STRIGOLACTONE RECEPTORS BYN-PHENYLANT ACID DERIVATIVES: STRUCTURAL AND FUNCTIONAL INSIGHT J. BIOL. CHEM. V. 293 6530 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 6AP6 Ki = 0.12 uM TLF C14 H12 Cl N O2 Cc1c(cccc1....
2 6AP7 Ki = 0.16 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 6AP8 Ki = 2.4 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
2 3WIO - H3M C5 H6 O3 CC1=C[C@@H....
3 5YZ7 - 94X C12 H13 Br O3 C/C(=C/[C@....
4 5DJ5 ic50 = 2.5 uM GR2 C17 H14 O5 CC1=C[C@@H....
5 6BRT - H3M C5 H6 O3 CC1=C[C@@H....
6 6AP6 Ki = 0.12 uM TLF C14 H12 Cl N O2 Cc1c(cccc1....
7 6AP7 Ki = 0.16 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
8 4JYM - KKN C8 H6 O3 CC1=C2C=CO....
9 5DNU Kd = 77.6 uM KKN C8 H6 O3 CC1=C2C=CO....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 6AP8 Ki = 2.4 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
2 3WIO - H3M C5 H6 O3 CC1=C[C@@H....
3 5YZ7 - 94X C12 H13 Br O3 C/C(=C/[C@....
4 5DJ5 ic50 = 2.5 uM GR2 C17 H14 O5 CC1=C[C@@H....
5 6BRT - H3M C5 H6 O3 CC1=C[C@@H....
6 6AP6 Ki = 0.12 uM TLF C14 H12 Cl N O2 Cc1c(cccc1....
7 6AP7 Ki = 0.16 uM BNY C14 H12 N2 O4 Cc1c(cccc1....
8 4JYM - KKN C8 H6 O3 CC1=C2C=CO....
9 5DNU Kd = 77.6 uM KKN C8 H6 O3 CC1=C2C=CO....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BNY; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BNY 1 1
2 17C 0.55102 0.651163
3 644 0.5 0.697674
4 683 0.467742 0.674419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AP6; Ligand: TLF; 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: 6ap6.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6AP6; Ligand: TLF; 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: 6ap6.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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