Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:203;
 Invalid;
 none;
 submit data
60.095 C3 H8 O CC(C)...
NI A:201;
 Part of Protein;
 none;
 submit data
58.693 Ni [Ni+2...
LAC A:202;
 Valid;
 none;
 submit data
90.078 C3 H6 O3 C[C@H...
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: LAC; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 LAC 1 1
2 2OP 1 1
3 HBR 0.6 0.615385
4 HBS 0.6 0.615385
5 TLA 0.5 0.611111
6 TAR 0.5 0.611111
7 2RH 0.5 0.631579
8 SRT 0.5 0.611111
9 IPM 0.47619 0.631579
10 KIV 0.444444 0.625
11 LFC 0.434783 0.8
12 QFH 0.428571 0.631579
13 WTZ 0.428571 0.631579
14 23B 0.428571 0.631579
15 GAE 0.421053 0.611111
16 RAT 0.421053 0.611111
17 LGT 0.421053 0.611111
18 3LR 0.4 0.6
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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