Receptor
PDB id Resolution Class Description Source Keywords
5ACL 1.49 Å NON-ENZYME: OTHER MCG IMMUNOGLOBULIN VARIABLE DOMAIN WITH SULFASALAZINE HOMO SAPIENS IMMUNE SYSTEM MCG IMMUNOGLOBULIN VARIABLE DOMAIN METHYLEN
Ref.: INHIBITION BY SMALL-MOLECULE LIGANDS OF FORMATION O FIBRILS OF AN IMMUNOGLOBULIN LIGHT CHAIN VARIABLE D ELIFE V. 4 10935 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1112;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
SAS A:1111;
 Valid;
 none;
 submit data
398.393 C18 H14 N4 O5 S c1ccn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ACM 1.05 Å NON-ENZYME: OTHER MCG IMMUNOGLOBULIN VARIABLE DOMAIN WITH METHYLENE BLUE HOMO SAPIENS IMMUNE SYSTEM MCG IMMUNOGLOBULIN VARIABLE DOMAIN METHYLEN
Ref.: INHIBITION BY SMALL-MOLECULE LIGANDS OF FORMATION O FIBRILS OF AN IMMUNOGLOBULIN LIGHT CHAIN VARIABLE D ELIFE V. 4 10935 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5ACL - SAS C18 H14 N4 O5 S c1ccnc(c1)....
2 5ACM - MBT C16 H18 N3 S CN(C)c1ccc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5ACL - SAS C18 H14 N4 O5 S c1ccnc(c1)....
2 5ACM - MBT C16 H18 N3 S CN(C)c1ccc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5ACL - SAS C18 H14 N4 O5 S c1ccnc(c1)....
2 5ACM - MBT C16 H18 N3 S CN(C)c1ccc....
3 4K3H Kd = 90 pM 1OM C23 H26 N2 O CN(C)c1ccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SAS; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 SAS 1 1
2 435 0.591549 0.907692
3 NUD 0.518519 0.895522
4 NUE 0.5 0.882353
5 SFY 0.462687 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: SAS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ACM; Ligand: MBT; 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: 5acm.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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