Receptor
PDB id Resolution Class Description Source Keywords
4JYM 1.35 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF KAI2 IN COMPLEX WITH 3-METHYL-2H-FURO[2 C]PYRAN-2-ONE ARABIDOPSIS THALIANA ALPHA/BETA-HYDROLASE HYDROLASE
Ref.: SMOKE-DERIVED KARRIKIN PERCEPTION BY THE ALPHA/BETA-HYDROLASE KAI2 FROM ARABIDOPSIS. PROC.NATL.ACAD.SCI.USA V. 110 8284 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KKN B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
150.131 C8 H6 O3 CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JYM 1.35 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF KAI2 IN COMPLEX WITH 3-METHYL-2H-FURO[2 C]PYRAN-2-ONE ARABIDOPSIS THALIANA ALPHA/BETA-HYDROLASE HYDROLASE
Ref.: SMOKE-DERIVED KARRIKIN PERCEPTION BY THE ALPHA/BETA-HYDROLASE KAI2 FROM ARABIDOPSIS. PROC.NATL.ACAD.SCI.USA V. 110 8284 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4JYM - KKN C8 H6 O3 CC1=C2C=CO....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3WIO - H3M C5 H6 O3 CC1=C[C@@H....
2 5DJ5 ic50 = 2.5 uM GR2 C17 H14 O5 CC1=C[C@@H....
3 4JYM - KKN C8 H6 O3 CC1=C2C=CO....
4 5DNU Kd = 77.6 uM KKN C8 H6 O3 CC1=C2C=CO....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3WIO - H3M C5 H6 O3 CC1=C[C@@H....
2 5DJ5 ic50 = 2.5 uM GR2 C17 H14 O5 CC1=C[C@@H....
3 4JYM - KKN C8 H6 O3 CC1=C2C=CO....
4 5DNU Kd = 77.6 uM KKN C8 H6 O3 CC1=C2C=CO....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KKN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 KKN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JYM; Ligand: KKN; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 4jym.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QP8 HL0 0.007007 0.43655 2.17391
2 2OGA PGU 0.03502 0.40235 4.81482
3 5THQ NDP 0.02867 0.40243 6.2963
4 5E7V M7E 0.03966 0.40968 8.51852
5 3SQG TP7 0.01346 0.41009 13.7037
6 4NG2 OHN 0.01183 0.40298 14.6739
Pocket No.: 2; Query (leader) PDB : 4JYM; Ligand: KKN; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 4jym.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GTE VA 0.01417 0.42142 4.03226
2 3QP4 HL0 0.01359 0.41125 4.94506
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