Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T11448 Target Info
Target Name Adrenergic receptor alpha-2A (ADRA2A)
Synonyms Alpha-2AAR; Alpha-2A adrenoreceptor; Alpha-2A adrenoceptor; Alpha-2A adrenergic receptor; Alpha-2 adrenergic receptor subtype C10; ADRAR; ADRA2R
Target Type Successful Target
Gene Name ADRA2A
Biochemical Class GPCR rhodopsin
UniProt ID
ADA2A_HUMAN
Ligand General Information  Top
Ligand Name Dexmedetomidine Ligand Info
Canonical SMILES CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C
InChI 1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
InChIKey CUHVIMMYOGQXCV-NSHDSACASA-N
PubChem Compound ID 5311068
Drug Binding Sites of Target  Top
PDB ID: 7EJA      Structure of the alpha2A-adrenergic receptor GoA signaling complex bound to dexmedetomidine
Method Electron microscopy Resolution 3.60 Å Mutation No [1]
PDB Sequence
YSLQVTLTLV
52
CLAGLLMLLT
62
VFGNVLVIIA
72
VFTSRALKAP
82
QNLFLVSLAS
92

ADILVATLVI
102
PFSLANEVMG
112
YWYFGKAWCE
122
IYLALDVLFC
132
TSSIVHLCAI
142

SLDRYWSITQ
152
AIEYNLKRTP
162
RRIKAIIITV
172
WVISAVISFP
182
PLEPRCEIND
207

QKWYVISSCI
217
GSFFAPCLIM
227
ILVYVRIYQI
237
AKRRTRSRWR
378
GRQNREKRFT
388

FVLAVVIGVF
398
VVCWFPFFFT
408
YTLTAVGCSV
418
PRTLFKFFFW
428
FGYCNSSLNP
438

VIYTIFNHDF
448
RRAFKKILC
Residue
Distance (Å)
VAL101
4.971
ASP128
3.234
VAL129
2.993
CYS132
3.373
THR133
4.889
ILE205
4.896
SER215
3.060
Residue
Distance (Å)
SER219
4.113
TRP402
3.939
PHE405
2.840
PHE406
4.482
TYR409
4.068
PHE427
2.572
TYR431
2.387
PDB ID: 6K42      cryo-EM structure of alpha2BAR-Gi1 complex
Method Electron microscopy Resolution 4.10 Å Mutation No [2]
PDB Sequence
ATAAIAAAIT
20
FLILFTIFGN
30
ALVILAVLTS
40
RSLRAPQNLF
50
LVSLAAADIL
60

VATLIIPFSL
70
ANELLGYWYF
80
RRTWCEVYLA
90
LDVLFCTSSI
100
VHLCAISLDR
110

YWAVSRALEY
120
NSKRTPRRIK
130
CIILTVWLIA
140
AVISLPPLIY
150
KPQCKLNQEA
170

WYILASSIGS
180
FFAPCLIMIL
190
VYLRIYLIAK
200
RSNRRRRAQL
363
TREKRFTFVL
373

AVVIGVFVLC
383
WFPFFFSYSL
393
GAICPCKVPH
405
GLFQFFFWIG
415
YCNSSLNPVI
425

YTIFNQDFRR
435
AFRRILCRPW
445
Residue
Distance (Å)
ASP92
3.220
VAL93
3.607
CYS96
3.553
THR97
3.296
LEU166
3.807
SER176
3.587
SER177
4.427
SER180
3.647
Residue
Distance (Å)
TRP384
3.339
PHE387
3.415
PHE388
4.062
TYR391
3.594
PHE412
3.413
GLY415
3.954
TYR416
3.405
References  Top
REF 1 Structural insights into ligand recognition, activation, and signaling of the Alpha(2A) adrenergic receptor. Sci Adv. 2022 Mar 4;8(9):eabj5347.
REF 2 Activation of the Alpha(2B) adrenoceptor by the sedative sympatholytic dexmedetomidine. Nat Chem Biol. 2020 May;16(5):507-512.

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