Receptor
PDB id Resolution Class Description Source Keywords
5YYB 2.48 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF SIALIC ACID BINDING PROTEIN FROM HAEMOP DUCREYI WITH NEU5GC HAEMOPHILUS DUCREYI 35000HP THREE DOMAIN PROTEINS SIALIC ACID NEU5GC MOLECULAR MIMICRYADHESION CELL SIGNALING NUTRITION SUGAR BINDING PROTEIN
Ref.: MOLECULAR CHARACTERIZATION OF THE INTERACTION OF SI WITH THE PERIPLASMIC BINDING PROTEIN FROM HAEMOPHIL DUCREYI. J. BIOL. CHEM. 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NGE B:501;
A:501;
Valid;
Valid;
none;
none;
Kd = 277 nM
325.269 C11 H19 N O10 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5Z99 1.49 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF SIALIC ACID BINDING PROTEIN FROM HAEMOP DUCREYI WITH NEU5AC HAEMOPHILUS DUCREYI 35000HP THREE DOMAIN PROTEINS SIALIC ACID NEU5GC BACTERIA MOLECULMIMICRY ADHESION CELL SIGNALING NUTRITION SUGAR BINDING
Ref.: MOLECULAR CHARACTERIZATION OF THE INTERACTION OF SI WITH THE PERIPLASMIC BINDING PROTEIN FROM HAEMOPHIL DUCREYI. J. BIOL. CHEM. 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5YYB Kd = 277 nM NGE C11 H19 N O10 C1[C@@H]([....
2 5Z99 Kd = 133 nM SLB C11 H19 N O9 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 5YYB Kd = 277 nM NGE C11 H19 N O10 C1[C@@H]([....
2 5Z99 Kd = 133 nM SLB C11 H19 N O9 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 5YYB Kd = 277 nM NGE C11 H19 N O10 C1[C@@H]([....
2 5Z99 Kd = 133 nM SLB C11 H19 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGE; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 NGE 1 1
2 NGC 1 1
3 18D 0.793103 0.934783
4 SIA 0.754386 0.933333
5 SLB 0.754386 0.933333
6 42D 0.704918 0.857143
7 MN0 0.630769 0.916667
8 KDM 0.55 0.704545
9 KDN 0.55 0.704545
10 79J 0.486111 0.875
11 MNA 0.471429 0.877551
12 NGC MBG 0.45977 0.862745
13 SLB SIA 0.440476 0.811321
14 SIA SIA 0.440476 0.811321
15 CNP 0.44 0.82
16 SIA SIA SIA SIA SIA SIA SIA 0.435294 0.811321
17 SLB SIA SIA 0.435294 0.811321
18 KDO 0.421875 0.688889
19 MN0 GAL GLC 0.414141 0.88
20 PH5 0.413793 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5Z99; Ligand: SLB; 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: 5z99.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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