Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | UK-432097 | Ligand Info | |||
| Canonical SMILES | CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCNC(=O)NC4CCN(CC4)C5=CC=CC=N5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O | ||||
| InChI | 1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1 | ||||
| InChIKey | ZOTHAEBAWXWVID-HXEFRTELSA-N | ||||
| PubChem Compound ID | 9833519 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3QAK Agonist bound structure of the human adenosine A2a receptor | ||||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | Yes | [1] |
| PDB Sequence |
IMGSSVYITV
12 ELAIAVLAIL22 GNVLVCWAVW32 LNSNLQNVTN42 YFVVSLAAAD52 IAVGVLAIPF 62 AITISTGFCA72 ACHGCLFIAC82 FVLVLTQSSI92 FSLLAIAIDR102 YIAIRIPLRY 112 NGLVTGTRAK122 GIIAICWVLS132 FAIGLTPMLG142 WNNCGQGCGE161 GQVACLFEDV 171 VPMNYMVYFN181 FFACVLVPLL191 LMLGVYLRIF201 LAARRQLNIF1004 EMLRIDEGLR 1014 LKIYKDTEGY1024 YTIGIGHLLT1034 KSPSLNAAKS1044 ELDKAIGRNT1054 NGVITKDEAE 1064 KLFNQDVDAA1074 VRGILRNAKL1084 KPVYDSLDAV1094 RRAALINMVF1104 QMGETGVAGF 1114 TNSLRMLQQK1124 RWDEAAVNLA1134 KSRWYNQTPN1144 RAKRVITTFR1154 TGTWDAYRST 224 LQKEVHAAKS234 LAIIVGLFAL244 CWLPLHIINC254 FTFFCPDCSH264 APLWLMYLAI 274 VLSHTNSVVN284 PFIYAYRIRE294 FRQTFRKIIR304 SHVL
|
|||||
|
|
ALA63
4.231
ILE66
3.349
SER67
4.003
VAL84
3.610
LEU85
3.482
THR88
2.999
GLN89
3.901
ILE92
3.321
LEU167
3.781
PHE168
3.281
GLU169
2.671
MET174
4.707
MET177
3.322
ASN181
3.751
|
|||||
| PDB ID: 5WF5 Agonist bound human A2a adenosine receptor with D52N mutation at 2.60 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [2] |
| PDB Sequence |
IMGSSVYITV
12 ELAIAVLAIL22 GNVLVCWAVW32 LNSNLQNVTN42 YFVVSLAAAN52 IAVGVLAIPF 62 AITISTGFCA72 ACHGCLFIAC82 FVLVLTQSSI92 FSLLAIAIDR102 YIAIRIPLRY 112 NGLVTGTRAK122 GIIAICWVLS132 FAIGLTPMLG142 WNNCGQQGCG160 EGQVACLFED 170 VVPMNYMVYF180 NFFACVLVPL190 LLMLGVYLRI200 FLAARRQLNI1003 FEMLRIDEGL 1013 RLKIYKDTEG1023 YYTIGIGHLL1033 TKSPSLNAAK1043 SELDKAIGRN1053 TNGVITKDEA 1063 EKLFNQDVDA1073 AVRGILRNAK1083 LKPVYDSLDA1093 VRRAALINMV1103 FQMGETGVAG 1113 FTNSLRMLQQ1123 KRWDEAAVNL1133 AKSRWYNQTP1143 NRAKRVITTF1153 RTGTWDAYRS 223 TLQKEVHAAK233 SLAIIVGLFA243 LCWLPLHIIN253 CFTFFCPDCS263 HAPLWLMYLA 273 IVLSHTNSVV283 NPFIYAYRIR293 EFRQTFRKII303 RSHV
|
|||||
|
|
TYR9
4.967
ALA63
3.861
ILE66
3.564
SER67
3.712
VAL84
3.341
LEU85
3.687
THR88
3.030
GLN89
3.054
ILE92
3.557
LEU167
3.800
PHE168
3.330
GLU169
2.840
MET174
4.120
MET177
3.739
ASN181
3.507
|
|||||
| PDB ID: 5WF6 Agonist bound human A2a adenosine receptor with S91A mutation at 2.90 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [2] |
| PDB Sequence |
IMGSSVYITV
12 ELAIAVLAIL22 GNVLVCWAVW32 LNSNLQNVTN42 YFVVSLAAAD52 IAVGVLAIPF 62 AITISTGFCA72 ACHGCLFIAC82 FVLVLTQSAI92 FSLLAIAIDR102 YIAIRIPLRY 112 NGLVTGTRAK122 GIIAICWVLS132 FAIGLTPMLG142 WNNCGCGEGQ163 VACLFEDVVP 173 MNYMVYFNFF183 ACVLVPLLLM193 LGVYLRIFLA203 ARRQLNIFEM1006 LRIDEGLRLK 1016 IYKDTEGYYT1026 IGIGHLLTKS1036 PSLNAAKSEL1046 DKAIGRNTNG1056 VITKDEAEKL 1066 FNQDVDAAVR1076 GILRNAKLKP1086 VYDSLDAVRR1096 AALINMVFQM1106 GETGVAGFTN 1116 SLRMLQQKRW1126 DEAAVNLAKS1136 RWYNQTPNRA1146 KRVITTFRTG1156 TWDAYRSTLQ 226 KEVHAAKSLA236 IIVGLFALCW246 LPLHIINCFT256 FFCPDCSHAP266 LWLMYLAIVL 276 SHTNSVVNPF286 IYAYRIREFR296 QTFRKIIRSH306 V
|
|||||
|
|
ALA63
3.979
ILE66
3.788
SER67
4.233
VAL84
3.627
LEU85
3.678
THR88
3.201
GLN89
3.382
LEU167
3.634
PHE168
3.154
GLU169
2.779
MET177
4.411
ASN181
3.730
VAL186
3.671
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of an agonist-bound human A2A adenosine receptor. Science. 2011 Apr 15;332(6027):322-7. | ||||
| REF 2 | Structural Connection between Activation Microswitch and Allosteric Sodium Site in GPCR Signaling. Structure. 2018 Feb 6;26(2):259-269.e5. | ||||
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