Receptor
PDB id Resolution Class Description Source Keywords
3O3O 2 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH (R)- HYDROXYISOCAPROATE CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2RH A:410;
Valid;
none;
submit data
132.158 C6 H12 O3 CC(C)...
H2S B:387;
Invalid;
none;
submit data
34.081 H2 S S
SF4 A:409;
B:386;
Part of Protein;
Part of Protein;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O3O 2 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH (R)- HYDROXYISOCAPROATE CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2RH; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 2RH 1 1
2 3LR 0.576923 0.695652
3 LAC 0.5 0.631579
4 DGY 0.5 0.6
5 2OP 0.5 0.631579
6 MLT 0.458333 0.652174
7 LMR 0.458333 0.652174
8 DMR 0.458333 0.652174
9 S2G 0.444444 0.652174
10 2HG 0.444444 0.652174
11 IVA 0.434783 0.684211
12 3HR 0.416667 0.666667
13 3HL 0.416667 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O3O; Ligand: 2RH; 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: 3o3o.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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