Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T77365 Target Info
Target Name Adenosine A2a receptor (ADORA2A)
Synonyms Adenosine receptor A2a; ADORA2; A2a Adenosine receptor; A(2A) adenosine receptor
Target Type Successful Target
Gene Name ADORA2A
Biochemical Class GPCR rhodopsin
UniProt ID
AA2AR_HUMAN
Ligand General Information  Top
Ligand Name [3H]NECA Ligand Info
Canonical SMILES CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI 1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1
InChIKey JADDQZYHOWSFJD-BMYQGPEFSA-N
PubChem Compound ID 6604901
Drug Binding Sites of Target  Top
PDB ID: 2YDV      Thermostabilised HUMAN A2a Receptor with NECA bound
Method X-ray diffraction Resolution 2.60 Å Mutation Yes [1]
PDB Sequence
IMGSSVYITV
12
ELAIAVLAIL
22
GNVLVCWAVW
32
LNSNLQNVTN
42
YFVVSAAAAD
52

ILVGVLAIPF
62
AIAISTGFCA
72
ACHGCLFIAC
82
FVLVLTASSI
92
FSLLAIAIDR
102

YIAIRIPLRY
112
NGLVTGTRAK
122
GIIAICWVLS
132
FAIGLTPMLG
142
WNNCGQPKEG
152

KAHSQGCGEG
162
QVACLFEDVV
172
PMNYMVYFNF
182
FACVLVPLLL
192
MLGVYLRIFL
202

AARRQLKQME
212
SQSTLQKEVH
230
AAKSLAIIVG
240
LFALCWLPLH
250
IINCFTFFCP
260

DCSHAPLWLM
270
YLAIVLSHTN
280
SVVNPFIYAY
290
RIREFRQTFR
300
KIIRSHVLRQ
310

QEPFKAAAAE
320
NLYFQ
Residue
Distance (Å)
ALA63
4.461
VAL84
3.501
LEU85
3.610
THR88
2.878
ALA89
3.973
ILE92
4.314
PHE168
3.350
GLU169
3.083
MET177
3.785
ASN181
3.459
Residue
Distance (Å)
CYS185
4.004
TRP246
3.628
LEU249
3.654
HIS250
3.271
ASN253
2.956
MET270
3.420
ILE274
3.740
SER277
2.847
HIS278
3.149
PDB ID: 5G53      Structure of the adenosine A2A receptor bound to an engineered G protein
Method X-ray diffraction Resolution 3.40 Å Mutation Yes [2]
PDB Sequence
SSVYITVELA
15
IAVLAILGNV
25
LVCWAVWLNS
35
NLQNVTNYFV
45
VSLAAADIAV
55

GVLAIPFAIT
65
ISTGFCAACH
75
GCLFIACFVL
85
VLTQSSIFSL
95
LAIAIDRYIA
105

IRIPLRYNGL
115
VTGTRAKGII
125
AICWVLSFAI
135
GLTPMLGWNN
145
CCGEGQVACL
167

FEDVVPMNYM
177
VYFNFFACVL
187
VPLLLMLGVY
197
LRIFLAARRQ
207
LKQMTLQKEV
229

HAAKSLAIIV
239
GLFALCWLPL
249
HIINCFTFFC
259
PDCSHAPLWL
269
MYLAIVLSHT
279

NSVVNPFIYA
289
YRIREFRQTF
299
RKIIRSHVLE
309
NLY
Residue
Distance (Å)
ALA63
4.313
VAL84
3.675
LEU85
3.633
THR88
3.225
GLN89
3.506
ILE92
4.712
PHE168
3.315
GLU169
3.112
MET174
4.895
MET177
3.694
ASN181
3.320
Residue
Distance (Å)
CYS185
4.344
VAL186
4.807
TRP246
3.445
LEU249
3.706
HIS250
3.097
ASN253
2.964
MET270
3.339
ILE274
3.524
SER277
2.773
HIS278
2.871
References  Top
REF 1 Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation. Nature. 2011 May 18;474(7352):521-5.
REF 2 Structure of the adenosine A(2A) receptor bound to an engineered G protein. Nature. 2016 Aug 4;536(7614):104-7.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.