Receptor
PDB id Resolution Class Description Source Keywords
4BQH 1.75 Å EC: 2.7.7.23 CRYSTAL STRUCTURE OF THE URIDINE DIPHOSPHATE N- ACETYLGLUCOSAMINE PYROPHOSPHORYLASE FROM TRYPANOSOMA B RUCEI IN COMPLEX WITH INHIBITOR TRYPANOSOMA BRUCEI TRANSFERASE INHIBITOR
Ref.: A NOVEL ALLOSTERIC INHIBITOR OF THE URIDINE DIPHOSP ACETYLGLUCOSAMINE PYROPHOSPHORYLASE FROM TRYPANOSOM BRUCEI. ACS CHEM.BIOL. V. 8 1981 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1538;
A:1540;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
9VU A:1539;
Valid;
none;
Kd = 2.58 uM
404.211 C18 H14 Br N O5 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BQH 1.75 Å EC: 2.7.7.23 CRYSTAL STRUCTURE OF THE URIDINE DIPHOSPHATE N- ACETYLGLUCOSAMINE PYROPHOSPHORYLASE FROM TRYPANOSOMA B RUCEI IN COMPLEX WITH INHIBITOR TRYPANOSOMA BRUCEI TRANSFERASE INHIBITOR
Ref.: A NOVEL ALLOSTERIC INHIBITOR OF THE URIDINE DIPHOSP ACETYLGLUCOSAMINE PYROPHOSPHORYLASE FROM TRYPANOSOM BRUCEI. ACS CHEM.BIOL. V. 8 1981 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4BQH Kd = 2.58 uM 9VU C18 H14 Br N O5 Cc1ccc2c(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4BQH Kd = 2.58 uM 9VU C18 H14 Br N O5 Cc1ccc2c(c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JVD - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 1JV1 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 1JVG - UD2 C17 H27 N3 O17 P2 CC(=O)N[C@....
4 1JV3 - UD2 C17 H27 N3 O17 P2 CC(=O)N[C@....
5 2YQH - GN1 C8 H16 N O9 P CC(=O)N[C@....
6 2YQS - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 2YQJ - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
8 4BQH Kd = 2.58 uM 9VU C18 H14 Br N O5 Cc1ccc2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9VU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9VU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 9VU; Similar ligands found: 2
No: Ligand Similarity coefficient
1 10H 0.8613
2 RO3 0.8577
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BQH; Ligand: 9VU; 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: 4bqh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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