Receptor
PDB id Resolution Class Description Source Keywords
4IMG 1.85 Å EC: 4.1.3.3 CRYSTAL STRUCTURE OF PASTEURELLA MULTOCIDA N-ACETYL-D-NEURAM LYASE K164 MUTANT COMPLEXED WITH N-GLYCOLYLNEURAMINIC ACID PASTEURELLA MULTOCIDA SUBSP. GALLICIDAORGANISM_TAXID: 1169409 TIM BARREL SCHIFF BASE LYASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY AND MECH N-ACETYL-D-NEURAMINIC ACID LYASE FROM PASTEURELLA M BIOCHEMISTRY V. 52 8570 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ME2 A:504;
A:503;
A:502;
A:506;
B:504;
B:502;
B:503;
A:505;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
148.2 C7 H16 O3 CCOCC...
NGF B:501;
A:501;
 Valid;
Valid;
 none;
none;
 submit data
325.269 C11 H19 N O10 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IMG 1.85 Å EC: 4.1.3.3 CRYSTAL STRUCTURE OF PASTEURELLA MULTOCIDA N-ACETYL-D-NEURAM LYASE K164 MUTANT COMPLEXED WITH N-GLYCOLYLNEURAMINIC ACID PASTEURELLA MULTOCIDA SUBSP. GALLICIDAORGANISM_TAXID: 1169409 TIM BARREL SCHIFF BASE LYASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY AND MECH N-ACETYL-D-NEURAMINIC ACID LYASE FROM PASTEURELLA M BIOCHEMISTRY V. 52 8570 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4IMF - SI3 C11 H19 N O9 CC(=O)N[C@....
2 4IMG - NGF C11 H19 N O10 C([C@@H]([....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4IMF - SI3 C11 H19 N O9 CC(=O)N[C@....
2 4IMG - NGF C11 H19 N O10 C([C@@H]([....
3 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
4 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
5 5KZD Ki = 0.39 mM RCJ C11 H21 N O9 CC(=O)N[C@....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WPB Ki = 1.3 mM ZZI C10 H21 N O4 CCCN(CCC)C....
2 2WNZ - LAC C3 H6 O3 C[C@H](C(=....
3 2XFW - PYR C3 H4 O3 CC(=O)C(=O....
4 2WKJ - PYR C3 H4 O3 CC(=O)C(=O....
5 4IMF - SI3 C11 H19 N O9 CC(=O)N[C@....
6 4IMG - NGF C11 H19 N O10 C([C@@H]([....
7 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
8 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
9 5KZD Ki = 0.39 mM RCJ C11 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NGF; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 NGF 1 1
2 SI3 0.6875 0.916667
3 OVY 0.473684 0.755556
4 KDG 0.422222 0.666667
5 RCJ 0.421053 0.888889
6 HMN 0.421053 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: NGF; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAY 0.9041
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IMG; Ligand: NGF; 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: 4img.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IMG; Ligand: NGF; 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: 4img.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4IMG; Ligand: NGF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4img.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4IMG; Ligand: NGF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4img.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback