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 2-Hydroxymethyl-6-octylsulfanyl-tetrahydro-pyran-3,4,5-triol Ligand Info
Canonical SMILES CCCCCCCCSC1C(C(C(C(O1)CO)O)O)O
InChI 1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKey CGVLVOOFCGWBCS-RGDJUOJXSA-N
PubChem Compound ID 656909
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)
TYR43
2.836
ALA50
4.099
LEU54
4.030
LEU58
3.743
PHE83
3.294
LEU87
4.840
THR119
4.734
LYS122
3.370
GLY123
3.964
ILE125
4.319
ALA126
3.076
TRP129
3.672
VAL130
4.904
Residue
Distance (Å)
PHE133
4.339
THR138
4.429
LEU141
3.327
GLY142
3.531
TRP143
3.505
ASN144
3.325
ASN145
4.151
GLY147
4.826
GLN148
3.057
PRO173
4.255
ASN175
2.498
TYR179
2.499
PHE257
4.331
PDB ID: 2YDO      Thermostabilised HUMAN A2a Receptor with adenosine bound
Method X-ray diffraction Resolution 3.00 Å Mutation Yes [1]
PDB Sequence
SSVYITVELA
15
IAVLAILGNV
25
LVCWAVWLNS
35
NLQNVTNYFV
45
VSAAAADILV
55

GVLAIPFAIA
65
ISTGFCAACH
75
GCLFIACFVL
85
VLTASSIFSL
95
LAIAIDRYIA
105

IRIPLRYNGL
115
VTGTRAKGII
125
AICWVLSFAI
135
GLTPMLGWNN
145
CGQPKEGKAH
155

SQGCGEGQVA
165
CLFEDVVPMN
175
YMVYFNFFAC
185
VLVPLLLMLG
195
VYLRIFLAAR
205

RQLKQMESTL
225
QKEVHAAKSL
235
AIIVGLFALC
245
WLPLHIINCF
255
TFFCPDCSHA
265

PLWLMYLAIV
275
LSHTNSVVNP
285
FIYAYRIREF
295
RQTFRKIIRS
305
HVLRQQEPFK
315

AAAAENLYF
Residue
Distance (Å)
THR138
4.347
LEU141
3.813
GLY142
3.040
TRP143
3.317
ASN144
3.269
ASN145
3.243
Residue
Distance (Å)
GLY147
4.062
GLN148
2.520
PRO173
4.095
ASN175
3.720
TYR179
3.033
PHE257
3.850
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)
GLY23
4.224
LEU26
3.451
VAL27
3.854
THR119
3.510
LYS122
3.751
GLY123
4.140
ALA126
3.189
ILE127
4.853
PRO285
3.390
Residue
Distance (Å)
PHE286
3.428
ALA289
4.248
TYR290
3.428
PHE295
4.603
ARG296
2.599
GLN297
4.520
PHE299
3.513
ARG300
3.396
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.