Receptor
PDB id Resolution Class Description Source Keywords
4MYD 1.37 Å EC: 4.2.99.20 1.37 ANGSTROM CRYSTAL STRUCTURE OF E. COLI 2-SUCCINYL-6-HYDR CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (MENH) IN COMPLEX WIT ESCHERICHIA COLI ALPHA/BETA HYDROLASE FOLD 2-SUCCINYL-6-HYDROXY-24-CYCLOHEXCARBOXYLATE SYNTHASE LYASE
Ref.: MOLECULAR BASIS OF THE GENERAL BASE CATALYSIS OF AN ALPHA/BETA-HYDROLASE CATALYTIC TRIAD J.BIOL.CHEM. 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
164 B:301;
A:301;
Valid;
Valid;
none;
none;
Kd = 28 uM
240.209 C11 H12 O6 C1=C[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MYD 1.37 Å EC: 4.2.99.20 1.37 ANGSTROM CRYSTAL STRUCTURE OF E. COLI 2-SUCCINYL-6-HYDR CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (MENH) IN COMPLEX WIT ESCHERICHIA COLI ALPHA/BETA HYDROLASE FOLD 2-SUCCINYL-6-HYDROXY-24-CYCLOHEXCARBOXYLATE SYNTHASE LYASE
Ref.: MOLECULAR BASIS OF THE GENERAL BASE CATALYSIS OF AN ALPHA/BETA-HYDROLASE CATALYTIC TRIAD J.BIOL.CHEM. 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4MYD Kd = 28 uM 164 C11 H12 O6 C1=C[C@H](....
2 4MYS - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4MYD Kd = 28 uM 164 C11 H12 O6 C1=C[C@H](....
2 4MYS - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4MYD Kd = 28 uM 164 C11 H12 O6 C1=C[C@H](....
2 4MYS - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 164; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 164 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 164; Similar ligands found: 5
No: Ligand Similarity coefficient
1 OSB 0.8762
2 M7P 0.8706
3 SFF 0.8665
4 M6P 0.8660
5 RGG 0.8631
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MYD; Ligand: 164; 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: 4myd.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4MYD; Ligand: 164; 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: 4myd.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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