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 FROMHAEMOPHILU DUCREYI. J. BIOL. CHEM. V. 293 20073 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 FROMHAEMOPHILU DUCREYI. J. BIOL. CHEM. V. 293 20073 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 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 197 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 165 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 (2D)
Ligand no: 1; Ligand: NGE; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 NGE 1 1
2 NGC 1 1
3 18D 0.793103 0.934783
4 SLB 0.754386 0.933333
5 SIA 0.754386 0.933333
6 42D 0.704918 0.857143
7 MN0 0.630769 0.916667
8 KDN 0.55 0.704545
9 KDM 0.55 0.704545
10 79J 0.486111 0.875
11 MNA 0.471429 0.877551
12 MBG NGC 0.45977 0.862745
13 SIA CMO 0.444444 0.86
14 SIA SIA 0.440476 0.811321
15 CNP 0.44 0.82
16 SLB SIA SIA SIA SIA 0.435294 0.811321
17 SLB SIA SIA SIA 0.435294 0.811321
18 SLB SIA SIA 0.435294 0.811321
19 SIA SIA SIA SIA SIA SIA SIA 0.435294 0.811321
20 KDO 0.421875 0.688889
21 GLC GAL NGC 0.414141 0.88
22 PH5 0.413793 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: NGE; Similar ligands found: 18
No: Ligand Similarity coefficient
1 DAN 0.9527
2 4AM 0.9425
3 49A 0.9405
4 AXP 0.9383
5 DF4 0.9356
6 9AM 0.9345
7 EQP 0.9306
8 E3M 0.9295
9 G28 0.9236
10 GC9 0.9063
11 SFJ 0.8955
12 9GW 0.8816
13 0HX 0.8784
14 G39 0.8739
15 9GQ 0.8707
16 53Q 0.8672
17 9GT 0.8672
18 ST5 0.8578
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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