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 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 Stearic acid Ligand Info
Canonical SMILES CCCCCCCCCCCCCCCCCC(=O)O
InChI 1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKey QIQXTHQIDYTFRH-UHFFFAOYSA-N
PubChem Compound ID 5281
Drug Binding Sites of Target  Top
PDB ID: 3EML      The 2.6 A Crystal Structure of a Human A2A Adenosine Receptor bound to ZM241385.
Method X-ray diffraction Resolution 2.60 Å Mutation No [1]
PDB Sequence
IMGSSVYITV
12
ELAIAVLAIL
22
GNVLVCWAVW
32
LNSNLQNVTN
42
YFVVSLAAAD
52

IAVGVLAIPF
62
AITISTGFCA
72
ACHGCLFIAC
82
FVLVLTQSSI
92
FSLLAIAIDR
102

YIAIRIPLRY
112
NGLVTGTRAK
122
GIIAICWVLS
132
FAIGLTPMLG
142
WNNCGQSQGC
159

GEGQVACLFE
169
DVVPMNYMVY
179
FNFFACVLVP
189
LLLMLGVYLR
199
IFLAARRQLN
1002

IFEMLRIDEG
1012
LRLKIYKDTE
1022
GYYTIGIGHL
1032
LTKSPSLNAA
1042
KSELDKAIGR
1052

NTNGVITKDE
1062
AEKLFNQDVD
1072
AAVRGILRNA
1082
KLKPVYDSLD
1092
AVRRAALINM
1102

VFQMGETGVA
1112
GFTNSLRMLQ
1122
QKRWDEAAVN
1132
LAKSRWYNQT
1142
PNRAKRVITT
1152

FRTGTWDAYR
222
STLQKEVHAA
232
KSLAIIVGLF
242
ALCWLPLHII
252
NCFTFFCPDC
262

SHAPLWLMYL
272
AIVLSHTNSV
282
VNPFIYAYRI
292
REFRQTFRKI
302
IRSHVLRQ
Residue
Distance (Å)
LEU19
4.932
ILE21
4.952
LEU22
4.141
GLY23
3.692
VAL25
4.503
LEU26
4.452
CYS28
4.124
TRP29
4.085
TRP32
3.841
TYR43
4.052
VAL46
3.502
SER47
4.343
ALA50
3.757
ILE53
4.013
ALA54
4.171
GLY56
4.678
VAL57
3.138
LEU58
3.656
PRO61
4.065
PHE62
3.490
THR65
3.817
Residue
Distance (Å)
PHE70
4.180
ALA72
4.749
ALA73
4.893
GLY76
3.539
CYS77
4.932
PHE79
4.079
ILE80
3.502
PHE83
4.282
LYS122
3.841
ILE125
3.784
ALA126
4.070
TRP129
3.780
PHE133
4.481
PRO285
3.918
PHE286
3.861
ALA289
4.210
ARG296
4.208
PHE299
3.491
ARG300
4.208
ILE303
4.273
VAL307
3.812
PDB ID: 3VG9      Crystal structure of human adenosine A2A receptor with an allosteric inverse-agonist antibody at 2.7 A resolution
Method X-ray diffraction Resolution 2.70 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
CGQSQGCGEG
162

QVACLFEDVV
172
PMNYMVYFNF
182
FACVLVPLLL
192
MLGVYLRIFL
202
AARRQLKQME
212

SQPLPGERAR
222
STLQKEVHAA
232
KSLAIIVGLF
242
ALCWLPLHII
252
NCFTFFCPDC
262

SHAPLWLMYL
272
AIVLSHTNSV
282
VNPFIYAYRI
292
REFRQTFRKI
302
IRSHVLR
Residue
Distance (Å)
VAL25
4.639
CYS28
3.273
TRP29
3.725
VAL31
4.270
TRP32
3.024
GLN38
3.736
TYR43
3.402
VAL46
3.758
ALA50
4.493
TYR103
3.152
TRP129
3.168
PHE133
3.956
PHE182
3.887
LEU187
4.766
LEU190
3.686
LEU191
3.462
LEU192
3.817
LEU194
3.556
GLY195
3.908
Residue
Distance (Å)
ARG199
3.989
PHE201
4.472
HIS230
4.164
LYS233
4.047
ALA236
4.179
ILE237
3.803
GLY240
4.133
LEU241
4.123
ALA243
3.489
LEU244
4.040
LEU247
3.536
ILE251
4.434
CYS254
3.979
PHE255
3.944
PHE258
4.348
CYS259
4.501
TYR290
2.705
ARG291
2.951
References  Top
REF 1 The 2.6 angstrom crystal structure of a human A2A adenosine receptor bound to an antagonist. Science. 2008 Nov 21;322(5905):1211-7.
REF 2 G-protein-coupled receptor inactivation by an allosteric inverse-agonist antibody. Nature. 2012 Jan 29;482(7384):237-40.

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