Target Information

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Target General Information
Drugs and Modes of Action
Drug Binding Sites of Target
Different Human System Profiles of Target
Chemical Structure based Activity Landscape of Target
Target Poor or Non Binders
Target Regulators
References
Drug Binding Sites of Target  Top
Ligand Name: (3r)-3-[3-(4-Chlorophenyl)-1,2,4-Oxadiazol-5-Yl]piperidine Ligand Info
Structure Description Crystal structure of human S100B in complex with S45 PDB:3HCM
Method X-ray diffraction Resolution 2.00 Å Mutation No [4]
PDB Sequence
MSELEKAMVA
9
LIDVFHQYSG
19
REGDKHKLKK
29
SELKELINNE
39
LSHFLEEIKE
49

QEVVDKVMET
59
LDNDGDGECD
69
FQEFMAFVAM
79
VTTACHEFFE
89
Residue
Distance (Å)
LEU44
3.438
THR59
4.444
LEU60
3.664
ALA75
4.059
Residue
Distance (Å)
PHE76
3.574
MET79
2.934
VAL80
3.733
ALA83
3.799
Click to View More Binding Site Information of This Target with Different Ligands
Different Human System Profiles of Target  Top
Human Similarity Proteins of target is determined by comparing the sequence similarity of all human proteins with the target based on BLAST. The similarity proteins for a target are defined as the proteins with E-value < 0.005 and outside the protein families of the target.
A target that has fewer human similarity proteins outside its family is commonly regarded to possess a greater capacity to avoid undesired interactions and thus increase the possibility of finding successful drugs (Brief Bioinform, 21: 649-662, 2020).
Human Tissue Distribution of target is determined from a proteomics study that quantified more than 12,000 genes across 32 normal human tissues. Tissue Specificity (TS) score was used to define the enrichment of target across tissues.
The distribution of targets among different tissues or organs need to be taken into consideration when assessing the target druggability, as it is generally accepted that the wider the target distribution, the greater the concern over potential adverse effects (Nat Rev Drug Discov, 20: 64-81, 2021).
Biological Network Descriptors of target is determined based on a human protein-protein interactions (PPI) network consisting of 9,309 proteins and 52,713 PPIs, which were with a high confidence score of ≥ 0.95 collected from STRING database.
The network properties of targets based on protein-protein interactions (PPIs) have been widely adopted for the assessment of target’s druggability. Proteins with high node degree tend to have a high impact on network function through multiple interactions, while proteins with high betweenness centrality are regarded to be central for communication in interaction networks and regulate the flow of signaling information (Front Pharmacol, 9, 1245, 2018; Curr Opin Struct Biol. 44:134-142, 2017).
Human Similarity Proteins
Human Tissue Distribution
Biological Network Descriptors
Protein Name Pfam ID Percentage of Identity (%) E value
Calcineurin subunit B type 2 (PPP3R2)
PF13499
41.304 (19/46) 4.71E-04
Sentan (SNTN) 27.160 (22/81) 1.00E-03
Calcineurin subunit B type 1 (PPP3R1)
PF13499
32.692 (17/52) 1.00E-03
Note: If a protein has TS (tissue specficity) scores at least in one tissue >= 2.5, this protein is called tissue-enriched (including tissue-enriched-but-not-specific and tissue-specific). In the plots, the vertical lines are at thresholds 2.5 and 4.
Degree 9 Degree centrality 9.67E-04 Betweenness centrality 3.12E-03
Closeness centrality 2.39E-01 Radiality 1.42E+01 Clustering coefficient 2.78E-02
Neighborhood connectivity 4.76E+01 Topological coefficient 1.18E-01 Eccentricity 12
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