Receptor
PDB id Resolution Class Description Source Keywords
5AIP 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF NADR IN COMPLEX WITH 4-HYDROXYPHENYLACE NEISSERIA MENINGITIDIS SEROGROUP B CELL ADHESION VACCINE MENINGITIS TRANSCRIPTION
Ref.: MOLECULAR BASIS OF LIGAND-DEPENDENT REGULATION OF N TRANSCRIPTIONAL REPRESSOR OF MENINGOCOCCAL VIRULENC NADA. PLOS PATHOG. V. 12 5557 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HP B:1146;
Valid;
none;
Kd = 1.5 mM
152.147 C8 H8 O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AIP 2.3 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF NADR IN COMPLEX WITH 4-HYDROXYPHENYLACE NEISSERIA MENINGITIDIS SEROGROUP B CELL ADHESION VACCINE MENINGITIS TRANSCRIPTION
Ref.: MOLECULAR BASIS OF LIGAND-DEPENDENT REGULATION OF N TRANSCRIPTIONAL REPRESSOR OF MENINGOCOCCAL VIRULENC NADA. PLOS PATHOG. V. 12 5557 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 5AIP Kd = 1.5 mM 4HP C8 H8 O3 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 5AIP Kd = 1.5 mM 4HP C8 H8 O3 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5AIP Kd = 1.5 mM 4HP C8 H8 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4HP; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 4HP 1 1
2 ENO 0.625 0.782609
3 HPP 0.545455 0.904762
4 PAC 0.5 0.684211
5 YI6 0.473684 0.75
6 34H 0.459459 0.826087
7 DTY 0.447368 0.642857
8 TYR 0.447368 0.642857
9 DHY 0.432432 0.76
10 IO2 0.422222 0.75
11 3HP 0.421053 0.95
12 3C4 0.410256 0.76
13 PHB 0.40625 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AIP; Ligand: 4HP; 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: 5aip.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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