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 | ZM-241385 | Ligand Info | |||
| Canonical SMILES | C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N | ||||
| InChI | 1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) | ||||
| InChIKey | PWTBZOIUWZOPFT-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 176407 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6S0L Structure of the A2A adenosine receptor determined at SwissFEL using native-SAD at 4.57 keV from all available diffraction patterns | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [1] |
| PDB Sequence |
GAPPIMGSSV
8 YITVELAIAV18 LAILGNVLVC28 WAVWLNSNLQ38 NVTNYFVVSL48 AAADILVGVL 58 AIPFAITIST68 GFCAACHGCL78 FIACFVLVLA88 QSSIFSLLAI98 AIDRYIAIAI 108 PLRYNGLVTG118 TRAAGIIAIC128 WVLSFAIGLT138 PMLGWNNCGQ148 PKEGKAHSQG 158 CGEGQVACLF168 EDVVPMNYMV178 YFNFFACVLV188 PLLLMLGVYL198 RIFAAARRQL 208 ADLEDNWETL1010 NDNLKVIEKA1020 DNAAQVKDAL1030 TKMRAAALDA1040 QKMKDFRHGF 1065 DILVGQIDDA1075 LKLANEGKVK1085 EAQAAAEQLK1095 TTRNAYIQKY1105 LERARSTLQK 227 EVHAAKSAAI237 IAGLFALCWL247 PLHIINCFTF257 FCPDCSHAPL267 WLMYLAIVLA 277 HTNSVVNPFI287 YAYRIREFRQ297 TFRKIIRS
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| 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 | [2] |
| PDB Sequence |
IMGSSVYITV
12 ELAIAVLAIL22 GNVLVCWAVW32 LNSNLQNVTN42 YFVVSLAAAD52 IAVGVLAIPF 62 AITISTGFCA72 ACHGCLFIAC82 FVLVLTQSSI92 FSLLAIAIDR102 YIAIRIPLRY 112 NGLVTGTRAK122 GIIAICWVLS132 FAIGLTPMLG142 WNNCGQSQGC159 GEGQVACLFE 169 DVVPMNYMVY179 FNFFACVLVP189 LLLMLGVYLR199 IFLAARRQLN1002 IFEMLRIDEG 1012 LRLKIYKDTE1022 GYYTIGIGHL1032 LTKSPSLNAA1042 KSELDKAIGR1052 NTNGVITKDE 1062 AEKLFNQDVD1072 AAVRGILRNA1082 KLKPVYDSLD1092 AVRRAALINM1102 VFQMGETGVA 1112 GFTNSLRMLQ1122 QKRWDEAAVN1132 LAKSRWYNQT1142 PNRAKRVITT1152 FRTGTWDAYR 222 STLQKEVHAA232 KSLAIIVGLF242 ALCWLPLHII252 NCFTFFCPDC262 SHAPLWLMYL 272 AIVLSHTNSV282 VNPFIYAYRI292 REFRQTFRKI302 IRSHVLRQ
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| PDB ID: 3PWH Thermostabilised Adenosine A2A Receptor | ||||||
| Method | X-ray diffraction | Resolution | 3.30 Å | Mutation | Yes | [3] |
| PDB Sequence |
SVYITVELAI
16 AVLAILGNVL26 VCWAVWLNSN36 LQNVTNYFVV46 SLAAADILVG56 VLAIPFAITI 66 STGFCAACHG76 CLFIACFVLV86 LAQSSIFSLL96 AIAIDRYIAI106 AIPLRYNGLV 116 TGTRAAGIIA126 ICWVLSFAIG136 LTPMLGWNNC146 GQPGCGEGQV164 ACLFEDVVPM 174 NYMVYFNFFA184 CVLVPLLLML194 GVYLRIFAAA204 RRQLKQMESQ214 PLPGERARST 224 LQKEVHAAKS234 AAIIAGLFAL244 CWLPLHIINC254 FTFFCPDCSH264 APLWLMYLAI 274 VLAHTNSVVN284 PFIYAYRIRE294 FRQTFRKIIR304 S
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| 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 | [4] |
| PDB Sequence |
SSVYITVELA
15 IAVLAILGNV25 LVCWAVWLNS35 NLQNVTNYFV45 VSLAAADIAV55 GVLAIPFAIT 65 ISTGFCAACH75 GCLFIACFVL85 VLTQSSIFSL95 LAIAIDRYIA105 IRIPLRYNGL 115 VTGTRAKGII125 AICWVLSFAI135 GLTPMLGWNN145 CGQSQGCGEG162 QVACLFEDVV 172 PMNYMVYFNF182 FACVLVPLLL192 MLGVYLRIFL202 AARRQLKQME212 SQPLPGERAR 222 STLQKEVHAA232 KSLAIIVGLF242 ALCWLPLHII252 NCFTFFCPDC262 SHAPLWLMYL 272 AIVLSHTNSV282 VNPFIYAYRI292 REFRQTFRKI302 IRSHVLR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZMA or .ZMA2 or .ZMA3 or :3ZMA;style chemicals stick;color identity;select .A:84 or .A:85 or .A:168 or .A:169 or .A:177 or .A:181 or .A:246 or .A:249 or .A:250 or .A:253 or .A:264 or .A:265 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3VGA Crystal structure of human adenosine A2A receptor with an allosteric inverse-agonist antibody at 3.1 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [4] |
| PDB Sequence |
SSVYITVELA
15 IAVLAILGNV25 LVCWAVWLNS35 NLQNVTNYFV45 VSLAAADIAV55 GVLAIPFAIT 65 ISTGFCAACH75 GCLFIACFVL85 VLTQSSIFSL95 LAIAIDRYIA105 IRIPLRYNGL 115 VTGTRAKGII125 AICWVLSFAI135 GLTPMLGWNN145 CGQSQGCGEG162 QVACLFEDVV 172 PMNYMVYFNF182 FACVLVPLLL192 MLGVYLRIFL202 AARRQLKQME212 SQPLPGERAR 222 STLQKEVHAA232 KSLAIIVGLF242 ALCWLPLHII252 NCFTFFCPDC262 SHAPLWLMYL 272 AIVLSHTNSV282 VNPFIYAYRI292 REFRQTFRKI302 IRSHVL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZMA or .ZMA2 or .ZMA3 or :3ZMA;style chemicals stick;color identity;select .A:85 or .A:167 or .A:168 or .A:169 or .A:174 or .A:177 or .A:181 or .A:246 or .A:249 or .A:250 or .A:253 or .A:264 or .A:270 or .A:274; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Advances in long-wavelength native phasing at X-ray free-electron lasers. IUCrJ. 2020 Sep 9;7(Pt 6):965-975. | ||||
| REF 2 | 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 3 | Structure of the adenosine A(2A) receptor in complex with ZM241385 and the xanthines XAC and caffeine. Structure. 2011 Sep 7;19(9):1283-93. | ||||
| REF 4 | G-protein-coupled receptor inactivation by an allosteric inverse-agonist antibody. Nature. 2012 Jan 29;482(7384):237-40. | ||||
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