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
Drug Property Profile of Target
Co-Targets
Target Poor or Non Binders
Target Profiles in Patients
Target Affiliated Biological Pathways
Target-Related Models and Studies
References
Drug Binding Sites of Target  Top
Ligand Name: Proflavine Ligand Info
Structure Description ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND PROFLAVIN PDB:1BCU
Method X-ray diffraction Resolution 2.00 Å Mutation No [124]
PDB Sequence
IVEGSDAEIG
25
MSPWQVMLFR
35
KSPQELLCGA
44
SLISDRWVLT
54
AAHCLLYPPW
60D

DKNFTENDLL
65
VRIGKHSRTR
75
YERNIEKISM
84
LEKIYIHPRY
94
NWRENLDRDI
103

ALMKLKKPVA
113
FSDYIHPVCL
123
PDRETAASLL
130
QAGYKGRVTG
140
WGNLKEGQPS
153

VLQVVNLPIV
163
ERPVCKDSTR
173
IRITDNMFCA
183
GYKPDEGKRG
188
DACEGDSGGP
198

FVMKSPFNNR
206
WYQMGIVSWG
216
EGCDRDGKYG
226
FYTHVFRLKK
236
WIQKVIDQF
Residue
Distance (Å)
ASP189
2.977
ALA190
3.456
CYS191
3.924
GLU192
3.716
SER195
3.856
VAL213
3.579
SER214
4.225
Residue
Distance (Å)
TRP215
3.596
GLY216
3.787
GLY219
3.194
CYS220
3.471
GLY226
3.503
PHE227
4.621
Ligand Name: Melagatran Ligand Info
Structure Description HUMAN THROMBIN-INHIBITOR COMPLEX PDB:1K22
Method X-ray diffraction Resolution 1.93 Å Mutation No [125]
PDB Sequence
IVEGSDAEIG
25
MSPWQVMLFR
35
KSPQELLCGA
44
SLISDRWVLT
54
AAHCLLYPPW
60D

DKNFTENDLL
65
VRIGKHSRTR
75
YERNIEKISM
84
LEKIYIHPRY
94
NWRENLDRDI
103

ALMKLKKPVA
113
FSDYIHPVCL
123
PDRETAASLL
130
QAGYKGRVTG
140
WGNLKETGQP
152

SVLQVVNLPI
162
VERPVCKDST
172
RIRITDNMFC
182
AGYKPDEGKR
187
GDACEGDSGG
197

PFVMKSPFNN
205
RWYQMGIVSW
215
GEGCDRDGKY
225
GFYTHVFRLK
235
KWIQKVIDQF
245

G
Residue
Distance (Å)
HIS57
3.403
TYR60A
3.475
TRP60D
3.000
GLU97A
3.840
ASN98
4.273
LEU99
3.682
ILE174
3.540
ASP189
2.734
ALA190
3.130
CYS191
3.871
GLU192
3.903
GLY193
4.992
Residue
Distance (Å)
SER195
3.029
VAL213
3.872
SER214
3.338
TRP215
3.061
GLY216
2.952
GLU217
3.278
GLY219
2.826
CYS220
3.691
ASP221
4.599
GLY226
3.273
PHE227
4.346
TYR228
4.931
Click to View More Binding Site Information of This Target and Ligand Pair
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).
Human Pathway Affiliation of target is determined by the life-essential pathways provided on KEGG database. The target-affiliated pathways were defined based on the following two criteria (a) the pathways of the studied target should be life-essential for both healthy individuals and patients, and (b) the studied target should occupy an upstream position in the pathways and therefore had the ability to regulate biological function.
Targets involved in a fewer pathways have greater likelihood to be successfully developed, while those associated with more human pathways increase the chance of undesirable interferences with other human processes (Pharmacol Rev, 58: 259-279, 2006).
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
Human Pathway Affiliation
Biological Network Descriptors
There is no similarity protein (E value < 0.005) for this target
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.
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KEGG Pathway Pathway ID Affiliated Target Pathway Map
Phospholipase D signaling pathway hsa04072 Affiliated Target
  Class: Environmental Information Processing => Signal transduction Pathway Hierarchy
Neuroactive ligand-receptor interaction hsa04080 Affiliated Target
  Class: Environmental Information Processing => Signaling molecules and interaction Pathway Hierarchy
Complement and coagulation cascades hsa04610 Affiliated Target
  Class: Organismal Systems => Immune system Pathway Hierarchy
Platelet activation hsa04611 Affiliated Target
  Class: Organismal Systems => Immune system Pathway Hierarchy
Regulation of actin cytoskeleton hsa04810 Affiliated Target
  Class: Cellular Processes => Cell motility Pathway Hierarchy
Degree 31 Degree centrality 3.33E-03 Betweenness centrality 2.00E-03
Closeness centrality 2.08E-01 Radiality 1.36E+01 Clustering coefficient 1.12E-01
Neighborhood connectivity 8.39E+00 Topological coefficient 6.61E-02 Eccentricity 12
Download Click to Download the Full PPI Network of This Target

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