Receptor
PDB id Resolution Class Description Source Keywords
5I93 2.24 Å NON-ENZYME: OTHER STRUCTURE OF MOUSE ACIREDUCTONE DIOXYGENASE WITH NI2+ AND 2- KETOPENTANOIC ACID IN THE ACTIVE SITE MUS MUSCULUS 2-OXOVALERIC ACID OXIDOREDUCTASE
Ref.: METAL-DEPENDENT FUNCTION OF A MAMMALIAN ACIREDUCTON DIOXYGENASE. BIOCHEMISTRY V. 55 1398 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:201;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
69O A:202;
Valid;
none;
submit data
116.115 C5 H8 O3 CCCC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5I8T 1.75 Å NON-ENZYME: OTHER STRUCTURE OF MOUSE ACIREDUCTONE DIOXYGENASE WITH NI2+ ION AN ACID IN THE ACTIVE SITE MUS MUSCULUS SUBSTRATE ANALOG D-LACTIC ACID OXIDOREDUCTASE
Ref.: METAL-DEPENDENT FUNCTION OF A MAMMALIAN ACIREDUCTON DIOXYGENASE. BIOCHEMISTRY V. 55 1398 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 5I8T - LAC C3 H6 O3 C[C@H](C(=....
2 5I91 - KMT C5 H8 O3 S CSCCC(=O)C....
3 5I8S - LEA C5 H10 O2 CCCCC(=O)O
4 5I8Y - KMT C5 H8 O3 S CSCCC(=O)C....
5 5I93 - 69O C5 H8 O3 CCCC(=O)C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 69O; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 69O 1 1
2 BUA 0.55 0.684211
3 2KT 0.55 0.833333
4 AKG 0.458333 0.714286
5 KMT 0.444444 0.708333
6 LEA 0.416667 0.666667
7 OOG 0.407407 0.681818
8 COI 0.4 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5I8T; Ligand: LAC; 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: 5i8t.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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