Receptor
PDB id Resolution Class Description Source Keywords
5IQT 2.4 Å NON-ENZYME: OTHER WELO5 BOUND TO FE(II), CL, 2-OXOGLUTARATE, AND 12-EPIFISCHER HAPALOSIPHON WELWITSCHII UTEX B 1830 METALLOENZYME HALOGENASE 2-OXOGLUTARATE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR HALOGENATION BY IRON- AND 2-OXO-GLUTARATE-DEPENDENT ENZYME WELO5. NAT.CHEM.BIOL. V. 12 636 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 C:301;
B:301;
A:301;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
6CU B:304;
A:304;
Valid;
Valid;
none;
none;
submit data
306.445 C21 H26 N2 CC[C@...
CL B:302;
A:302;
C:302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
AKG B:303;
A:303;
C:303;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
146.098 C5 H6 O5 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IQT 2.4 Å NON-ENZYME: OTHER WELO5 BOUND TO FE(II), CL, 2-OXOGLUTARATE, AND 12-EPIFISCHER HAPALOSIPHON WELWITSCHII UTEX B 1830 METALLOENZYME HALOGENASE 2-OXOGLUTARATE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR HALOGENATION BY IRON- AND 2-OXO-GLUTARATE-DEPENDENT ENZYME WELO5. NAT.CHEM.BIOL. V. 12 636 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 5IQV - 6CU C21 H26 N2 CC[C@@]1(C....
2 5IQS - AKG C5 H6 O5 C(CC(=O)O)....
3 5IQT - 6CU C21 H26 N2 CC[C@@]1(C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 5IQV - 6CU C21 H26 N2 CC[C@@]1(C....
2 5IQS - AKG C5 H6 O5 C(CC(=O)O)....
3 5IQT - 6CU C21 H26 N2 CC[C@@]1(C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 5IQV - 6CU C21 H26 N2 CC[C@@]1(C....
2 5IQS - AKG C5 H6 O5 C(CC(=O)O)....
3 5IQT - 6CU C21 H26 N2 CC[C@@]1(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6CU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6CU 1 1
Ligand no: 2; 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 : 5IQT; 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: 5iqt.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5IQT; Ligand: 6CU; 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: 5iqt.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5IQT; 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: 3) in the query (biounit: 5iqt.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5IQT; Ligand: 6CU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5iqt.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 5IQT; 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: 5) in the query (biounit: 5iqt.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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