Target Information

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Target General Information
Drug Binding Sites of Target
Different Human System Profiles of Target
Chemical Structure based Activity Landscape of Target
Target Poor or Non Binders
References
Drug Binding Sites of Target  Top
Ligand Name: Acetaminophen Ligand Info
Structure Description N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(4-hydroxyphenyl) acetamide PDB:4A9J
Method X-ray diffraction Resolution 1.90 Å Mutation No [2]
PDB Sequence
VTNQLQYLHK
84
VVMKALWKHQ
94
FAWPFRQPVD
104
AVKLGLPDYH
114
KIIKQPMDMG
124

TIKRRLENNY
134
YWAASECMQD
144
FNTMFTNCYI
154
YNKPTDDIVL
164
MAQTLEKIFL
174

QKVASMPQEE
184
QE
Residue
Distance (Å)
PRO98
4.016
PHE99
3.976
VAL103
3.500
LEU108
3.650
LEU110
3.637
Residue
Distance (Å)
TYR113
4.290
CYS152
4.264
TYR155
4.380
ASN156
3.057
ILE162
2.866
Ligand Name: Volasertib Ligand Info
Structure Description Crystal structure of the first bromodomain (BD1) of human BRD2 bound to volasertib PDB:7LAK
Method X-ray diffraction Resolution 1.83 Å Mutation No [3]
PDB Sequence
GRVTNQLQYL
82
HKVVMKALWK
92
HQFAWPFRQP
102
VDAVKLGLPD
112
YHKIIKQPMD
122

MGTIKRRLEN
132
NYYWAASECM
142
QDFNTMFTNC
152
YIYNKPTDDI
162
VLMAQTLEKI
172

FLQKVASMPQ
182
EEQELVVTIP
192
Residue
Distance (Å)
TRP97
3.820
PRO98
3.052
PHE99
4.077
GLN101
3.461
VAL103
3.655
LEU108
3.887
Residue
Distance (Å)
LEU110
3.820
TYR113
3.893
CYS152
4.105
TYR155
3.722
ASN156
2.834
ILE162
3.468
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
Uncharacterized protein KIAA2026 (KIAA2026) 25.000 (32/128) 1.45E-06
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 5 Degree centrality 5.37E-04 Betweenness centrality 6.03E-04
Closeness centrality 2.08E-01 Radiality 1.36E+01 Clustering coefficient 2.00E-01
Neighborhood connectivity 3.56E+01 Topological coefficient 2.24E-01 Eccentricity 12
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