Receptor
PDB id Resolution Class Description Source Keywords
4IMF 1.9 Å EC: 4.1.3.3 CRYSTAL STRUCTURE OF PASTEURELLA MULTOCIDA N-ACETYL-D-NEURAM LYASE K164 MUTANT COMPLEXED WITH N-ACETYLNEURAMINIC 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
SI3 A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
309.27 C11 H19 N O9 CC(=O...
CL A:304;
B:304;
A:303;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
ME2 B:302;
A:302;
B:303;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
148.2 C7 H16 O3 CCOCC...
IPA A:305;
A:306;
 Invalid;
Invalid;
 none;
none;
 submit data
60.095 C3 H8 O CC(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: SI3; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 SI3 1 1
2 NGF 0.6875 0.916667
3 OVY 0.66 0.772727
4 RCJ 0.568627 0.970588
5 HMN 0.568627 0.970588
6 WQP 0.491525 0.755556
7 NAY 0.446429 0.918919
8 KDG 0.431818 0.685714
9 MN9 0.431373 0.970588
Similar Ligands (3D)
Ligand no: 1; Ligand: SI3; 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 : 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
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