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 CGS-21680 Ligand Info
Canonical SMILES CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O
InChI 1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
InChIKey PAOANWZGLPPROA-RQXXJAGISA-N
PubChem Compound ID 3086599
Drug Binding Sites of Target  Top
PDB ID: 4UG2      Thermostabilised HUMAN A2a Receptor with CGS21680 bound
Method X-ray diffraction Resolution 2.60 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

RQLARSTLQK
227
EVHAAKSLAI
237
IVGLFALCWL
247
PLHIINCFTF
257
FCPDCSHAPL
267

WLMYLAIVLS
277
HTNSVVNPFI
287
YAYRIREFRQ
297
TFRKIIRSHV
307
LR
Residue
Distance (Å)
ALA63
3.954
ILE66
4.271
SER67
3.216
VAL84
3.644
LEU85
3.662
THR88
2.933
ALA89
3.879
ILE92
4.398
LEU167
4.483
PHE168
3.423
GLU169
2.788
MET174
4.746
MET177
3.682
Residue
Distance (Å)
ASN181
3.507
CYS185
4.179
TRP246
3.420
LEU249
3.588
HIS250
3.244
ASN253
2.826
HIS264
3.427
ALA265
4.473
LEU267
3.644
MET270
3.576
ILE274
3.579
SER277
3.086
HIS278
3.038
PDB ID: 4UHR      Thermostabilised HUMAN A2a Receptor with CGS21680 bound
Method X-ray diffraction Resolution 2.60 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
CGQPKEGKAG
158

CGEGQVACLF
168
EDVVPMNYMV
178
YFNFFACVLV
188
PLLLMLGVYL
198
RIFLAARRQL
208

KQMESQPLPG
218
ERARSTLQKE
228
VHAAKSLAII
238
VGLFALCWLP
248
LHIINCFTFF
258

CPDCHAPLWL
269
MYLAIVLSHT
279
NSVVNPFIYA
289
YRIREFRQTF
299
RKIIRSHVLR
309

QQEPFKAAAA
319
Residue
Distance (Å)
ALA63
3.969
ILE66
4.048
VAL84
3.485
LEU85
3.398
THR88
2.900
ALA89
3.708
ILE92
4.224
LEU167
4.802
PHE168
3.494
GLU169
3.387
MET174
4.923
MET177
3.601
Residue
Distance (Å)
ASN181
3.659
CYS185
3.938
TRP246
3.119
LEU249
3.663
HIS250
3.035
ASN253
2.957
LEU267
3.452
MET270
3.682
TYR271
4.738
ILE274
3.469
SER277
2.889
HIS278
2.957
References  Top
REF 1 Molecular Determinants of CGS21680 Binding to the Human Adenosine A2A Receptor. Mol Pharmacol. 2015 Jun;87(6):907-15.

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