Receptor
PDB id Resolution Class Description Source Keywords
4NAO 1.65 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF EASH CLAVICEPS PURPUREA JELLY-ROLL FOLD FE BINDING OXIDOREDUCTASE
Ref.: CYCLOLIZATION OF D-LYSERGIC ACID ALKALOID PEPTIDES. CHEM.BIOL. V. 21 146 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:402;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
FE2 A:404;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
NA A:403;
Part of Protein;
none;
submit data
22.99 Na [Na+]
P6G A:401;
Invalid;
none;
submit data
282.331 C12 H26 O7 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NAO 1.65 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF EASH CLAVICEPS PURPUREA JELLY-ROLL FOLD FE BINDING OXIDOREDUCTASE
Ref.: CYCLOLIZATION OF D-LYSERGIC ACID ALKALOID PEPTIDES. CHEM.BIOL. V. 21 146 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 4NAO - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 4NAO - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 5M0T - AKG C5 H6 O5 C(CC(=O)O)....
2 5YBT - 8TC C26 H38 O6 C[C@@]12CC....
3 5YBN - AKG C5 H6 O5 C(CC(=O)O)....
4 5YBP - 8SX C26 H36 O7 C[C@@]12CC....
5 5YBQ - 8T0 C26 H34 O7 C[C@]12CC[....
6 5YBR - 8T9 C26 H32 O7 CC1=C2C[C@....
7 5YBO - 8SX C26 H36 O7 C[C@@]12CC....
8 5YBS - 8TC C26 H38 O6 C[C@@]12CC....
9 5ZM3 - AKG C5 H6 O5 C(CC(=O)O)....
10 5ZM4 - AKG C5 H6 O5 C(CC(=O)O)....
11 4NAO - AKG C5 H6 O5 C(CC(=O)O)....
12 6OXH - AKG C5 H6 O5 C(CC(=O)O)....
13 5OA4 - 58D C18 H18 N2 O3 CN1[C@H](C....
14 5DAV - 58J C18 H16 N2 O3 CN1/C(=Cc2....
15 5Y7T - AKG C5 H6 O5 C(CC(=O)O)....
16 5DAP - AKG C5 H6 O5 C(CC(=O)O)....
17 5YBL - AKG C5 H6 O5 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NAO; Ligand: AKG; 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: 4nao.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4NAO; Ligand: AKG; 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: 4nao.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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