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 257 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 222 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 185 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 TYR 0.447368 0.642857
8 DTY 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: 28
This union binding pocket(no: 1) in the query (biounit: 5aip.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UI2 EQ3 0.007004 0.45089 None
2 3V49 PK0 0.03017 0.40169 None
3 2AIB ERG 0.03906 0.40141 None
4 3VC1 SAH 0.01136 0.42376 1.36986
5 3VC1 GST 0.02782 0.41858 1.36986
6 3ECN IBM 0.004512 0.41136 2.05479
7 1S7N COA 0.02266 0.41019 2.05479
8 4WB6 ATP 0.02831 0.40814 2.05479
9 3DJF BC3 0.0273 0.40724 2.05479
10 3MHA Z69 0.03544 0.4031 2.05479
11 3GDN HBX 0.04794 0.41353 3.42466
12 1EKX PAL 0.007997 0.4188 4.79452
13 4FMU 0UM 0.01578 0.41336 4.79452
14 5UN9 NHT 0.01652 0.40829 4.79452
15 1WOQ BGC 0.01244 0.40108 4.79452
16 5FQC OK3 0.02355 0.40454 5.47945
17 2P1O NLA 0.04443 0.40262 5.47945
18 2P1O IHP 0.04443 0.40262 5.47945
19 1SO2 666 0.01401 0.40211 5.47945
20 5EOB 5QQ 0.04602 0.40855 6.16438
21 5KVA SAM 0.02966 0.40048 6.16438
22 3I6I NDP 0.0314 0.42261 7.53425
23 3VDB 149 0.02015 0.40824 7.53425
24 1TT8 PHB 0.01805 0.4122 8.21918
25 4C3Y ANB 0.04967 0.41034 8.21918
26 4AUA 4AU 0.01166 0.40691 10.274
27 3KDU NKS 0.009299 0.44111 10.9589
28 1LRI CLR 0.02516 0.41245 17.3469
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