Receptor
PDB id Resolution Class Description Source Keywords
1f73 1.95 Å EC: 4.1.3.3 CRYSTAL STRUCTURE ANALYSIS OF N-ACETYLNEURAMINATE LYASE FROM HAEMOPHILUS INFLUENZAE: CRYSTAL FORM III IN COMPLEX WITH SIA LDITOL HAEMOPHILUS INFLUENZAE BETA BARREL LYASE
Ref.: ACTIVE SITE MODULATION IN THE N-ACETYLNEURAMINATE L SUB-FAMILY AS REVEALED BY THE STRUCTURE OF THE INHIBITOR-COMPLEXED HAEMOPHILUS INFLUENZAE ENZYME. J.MOL.BIOL. V. 303 405 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:704;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
HMN A:700;
B:701;
C:702;
D:703;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 4.1 mM
311.286 C11 H21 N O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1F74 1.6 Å EC: 4.1.3.3 CRYSTAL STRUCTURE ANALYSIS OF N-ACETYLNEURAMINATE LYASE FROM HAEMOPHILUS INFLUENZAE: CRYSTAL FORM II COMPLEXED WITH 4-DEA CID HAEMOPHILUS INFLUENZAE BETA BARREL LYASE
Ref.: ACTIVE SITE MODULATION IN THE N-ACETYLNEURAMINATE L SUB-FAMILY AS REVEALED BY THE STRUCTURE OF THE INHIBITOR-COMPLEXED HAEMOPHILUS INFLUENZAE ENZYME. J.MOL.BIOL. V. 303 405 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
2 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
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: HMN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 RCJ 1 1
2 HMN 1 1
3 WQP 0.6 0.733333
4 SI3 0.568627 0.970588
5 OVY 0.537037 0.75
6 RSH 0.454545 0.647059
7 NGF 0.421053 0.888889
8 MN9 0.403846 0.941176
Similar Ligands (3D)
Ligand no: 1; Ligand: HMN; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAY 0.9593
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1F74; Ligand: NAY; 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: 1f74.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1F74; Ligand: NAY; 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: 1f74.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1F74; Ligand: NAY; 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: 1f74.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1F74; Ligand: NAY; 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: 1f74.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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