Receptor
PDB id Resolution Class Description Source Keywords
2WQP 1.75 Å EC: 2.5.1.56 CRYSTAL STRUCTURE OF SIALIC ACID SYNTHASE NEUB-INHIBITOR COMPLEX NEISSERIA MENINGITIDIS NEUB INHIBITOR TIM BARREL SIALIC ACID SYNTHASE TRANSFERA
Ref.: THE INHIBITION OF NEISSERIA MENINGITIDIS SIALIC ACI SYNTHASE BY A TETRAHEDRAL INTERMEDIATE ANALOG. BIOCHEMISTRY V. 48 9194 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1352;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
EDO A:1353;
A:1354;
A:1355;
A:1356;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
LMR A:1357;
Invalid;
none;
submit data
134.087 C4 H6 O5 C([C@...
MN A:1351;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
WQP A:1350;
Valid;
none;
Ki = 3.1 uM
391.266 C11 H22 N O12 P CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WQP 1.75 Å EC: 2.5.1.56 CRYSTAL STRUCTURE OF SIALIC ACID SYNTHASE NEUB-INHIBITOR COMPLEX NEISSERIA MENINGITIDIS NEUB INHIBITOR TIM BARREL SIALIC ACID SYNTHASE TRANSFERA
Ref.: THE INHIBITION OF NEISSERIA MENINGITIDIS SIALIC ACI SYNTHASE BY A TETRAHEDRAL INTERMEDIATE ANALOG. BIOCHEMISTRY V. 48 9194 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IPI - LMR C4 H6 O5 C([C@@H](C....
2 4IPJ - LMR C4 H6 O5 C([C@@H](C....
3 2WQP Ki = 3.1 uM WQP C11 H22 N O12 P CC(=O)N[C@....
4 1XUZ - PEP C3 H5 O6 P C=C(C(=O)O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IPI - LMR C4 H6 O5 C([C@@H](C....
2 4IPJ - LMR C4 H6 O5 C([C@@H](C....
3 2WQP Ki = 3.1 uM WQP C11 H22 N O12 P CC(=O)N[C@....
4 1XUZ - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IPI - LMR C4 H6 O5 C([C@@H](C....
2 4IPJ - LMR C4 H6 O5 C([C@@H](C....
3 2WQP Ki = 3.1 uM WQP C11 H22 N O12 P CC(=O)N[C@....
4 1XUZ - PEP C3 H5 O6 P C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WQP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 WQP 1 1
2 RCJ 0.6 0.733333
3 HMN 0.6 0.733333
4 SI3 0.491525 0.755556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WQP; Ligand: WQP; 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: 2wqp.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WQP; Ligand: WQP; 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: 2wqp.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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