Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Caffeine | Ligand Info | |||||
| Structure Description | Thermostabilised adenosine A2A receptor in complex with caffeine | PDB:3RFM | ||||
| Method | X-ray diffraction | Resolution | 3.60 Å | Mutation | Yes | [1] |
| 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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| Ligand Name: Adenosine | Ligand Info | |||||
| Structure Description | Thermostabilised HUMAN A2a Receptor with adenosine bound | PDB:2YDO | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
SSVYITVELA
15 IAVLAILGNV25 LVCWAVWLNS35 NLQNVTNYFV45 VSAAAADILV55 GVLAIPFAIA 65 ISTGFCAACH75 GCLFIACFVL85 VLTASSIFSL95 LAIAIDRYIA105 IRIPLRYNGL 115 VTGTRAKGII125 AICWVLSFAI135 GLTPMLGWNN145 CGQPKEGKAH155 SQGCGEGQVA 165 CLFEDVVPMN175 YMVYFNFFAC185 VLVPLLLMLG195 VYLRIFLAAR205 RQLKQMESTL 225 QKEVHAAKSL235 AIIVGLFALC245 WLPLHIINCF255 TFFCPDCSHA265 PLWLMYLAIV 275 LSHTNSVVNP285 FIYAYRIREF295 RQTFRKIIRS305 HVLRQQEPFK315 AAAAENLYF |
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| Ligand Name: UK-432097 | Ligand Info | |||||
| Structure Description | Agonist bound human A2a adenosine receptor with D52N mutation at 2.60 A resolution | PDB:5WF5 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [3] |
| 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
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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 .UKA or .UKA2 or .UKA3 or :3UKA;style chemicals stick;color identity;select .A:9 or .A:63 or .A:66 or .A:67 or .A:84 or .A:85 or .A:88 or .A:89 or .A:92 or .A:167 or .A:168 or .A:169 or .A:174 or .A:177 or .A:181 or .A:186 or .A:246 or .A:249 or .A:250 or .A:252 or .A:253 or .A:256 or .A:264 or .A:267 or .A:270 or .A:271 or .A:274 or .A:277 or .A:278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cholesterol | Ligand Info | |||||
| Structure Description | Structure of the A2A adenosine receptor determined at SwissFEL using native-SAD at 4.57 keV from all available diffraction patterns | PDB:6S0L | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:58 or .A:62 or .A:70 or .A:71 or .A:72 or .A:73 or .A:76 or .A:77 or .A:79 or .A:80 or .A:163 or .A:182 or .A:183 or .A:187 or .A:244 or .A:247 or .A:248 or .A:251 or .A:252 or .A:254 or .A:255 or .A:258 or .A:259 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:269; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU58
4.605
PHE62
4.326
PHE70
4.134
CYS71
4.798
ALA72
3.655
ALA73
3.243
GLY76
3.764
CYS77
4.698
PHE79
4.268
ILE80
3.573
GLN163
4.392
PHE182
4.093
PHE183
4.155
LEU187
4.274
LEU244
3.911
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| Ligand Name: Oleic acid | Ligand Info | |||||
| Structure Description | Structure of the A2A adenosine receptor determined at SwissFEL using native-SAD at 4.57 keV from all available diffraction patterns | PDB:6S0L | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLA or .OLA2 or .OLA3 or :3OLA;style chemicals stick;color identity;select .A:2 or .A:5 or .A:6 or .A:7 or .A:8 or .A:9 or .A:10 or .A:11 or .A:12 or .A:14 or .A:44 or .A:57 or .A:61 or .A:64 or .A:65 or .A:67 or .A:68 or .A:70 or .A:75 or .A:93 or .A:96 or .A:97 or .A:100 or .A:101 or .A:104 or .A:115 or .A:116 or .A:124 or .A:128 or .A:130 or .A:131 or .A:134 or .A:140 or .A:141 or .A:187 or .A:190 or .A:191 or .A:193 or .A:194 or .A:197 or .A:201 or .A:236 or .A:239 or .A:240 or .A:243 or .A:247 or .A:266 or .A:267 or .A:268 or .A:269 or .A:271 or .A:272 or .A:275 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PRO2
4.923
GLY5
3.389
SER6
3.394
SER7
3.556
VAL8
4.594
TYR9
4.232
ILE10
4.527
THR11
3.903
VAL12
4.089
LEU14
4.208
PHE44
3.789
VAL57
3.922
PRO61
3.914
ILE64
3.707
THR65
3.378
SER67
4.060
THR68
4.149
PHE70
3.369
HIS75
4.232
PHE93
4.517
LEU96
4.073
ALA97
4.057
ILE100
4.209
ASP101
4.223
ILE104
3.768
LEU115
4.814
VAL116
3.241
ILE124
3.744
CYS128
4.474
VAL130
4.185
LEU131
4.434
ALA134
4.130
MET140
3.528
LEU141
3.878
LEU187
4.826
LEU190
4.048
LEU191
4.551
MET193
4.300
LEU194
4.171
TYR197
3.948
PHE201
4.666
ALA236
3.848
ALA239
4.020
GLY240
3.884
ALA243
4.010
LEU247
4.209
PRO266
3.759
LEU267
3.845
TRP268
4.120
LEU269
4.488
TYR271
3.691
LEU272
3.809
VAL275
4.157
THR279
4.774
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| Ligand Name: Stearic acid | Ligand Info | |||||
| Structure Description | The 2.6 A Crystal Structure of a Human A2A Adenosine Receptor bound to ZM241385. | PDB:3EML | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .STE or .STE2 or .STE3 or :3STE;style chemicals stick;color identity;select .A:19 or .A:21 or .A:22 or .A:23 or .A:25 or .A:26 or .A:28 or .A:29 or .A:32 or .A:43 or .A:46 or .A:47 or .A:50 or .A:53 or .A:54 or .A:56 or .A:57 or .A:58 or .A:61 or .A:62 or .A:65 or .A:70 or .A:72 or .A:73 or .A:76 or .A:77 or .A:79 or .A:80 or .A:83 or .A:122 or .A:125 or .A:126 or .A:129 or .A:133 or .A:285 or .A:286 or .A:289 or .A:296 or .A:299 or .A:300 or .A:303 or .A:307; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ZM-241385 | Ligand Info | |||||
| Structure Description | The 2.6 A Crystal Structure of a Human A2A Adenosine Receptor bound to ZM241385. | PDB:3EML | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [5] |
| 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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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: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:267 or .A:270 or .A:271 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: xanthine amine congener | Ligand Info | |||||
| Structure Description | Thermostabilised adenosine A2A receptor in complex with XAC | PDB:3REY | ||||
| Method | X-ray diffraction | Resolution | 3.31 Å | Mutation | Yes | [1] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XAC or .XAC2 or .XAC3 or :3XAC;style chemicals stick;color identity;select .A:9 or .A:66 or .A:67 or .A:80 or .A:81 or .A:82 or .A:84 or .A:85 or .A:168 or .A:169 or .A:174 or .A:177 or .A:249 or .A:250 or .A:253 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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| Ligand Name: CGS-21680 | Ligand Info | |||||
| Structure Description | Thermostabilised HUMAN A2a Receptor with CGS21680 bound | PDB:4UG2 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [6] |
| PDB Sequence |
SSVYITVELA
15 IAVLAILGNV25 LVCWAVWLNS35 NLQNVTNYFV45 VSAAAADILV55 GVLAIPFAIA 65 ISTGFCAACH75 GCLFIACFVL85 VLTASSIFSL95 LAIAIDRYIA105 IRIPLRYNGL 115 VTGTRAKGII125 AICWVLSFAI135 GLTPMLGWNN145 CGQPKEGKAH155 SQGCGEGQVA 165 CLFEDVVPMN175 YMVYFNFFAC185 VLVPLLLMLG195 VYLRIFLAAR205 RQLARSTLQK 227 EVHAAKSLAI237 IVGLFALCWL247 PLHIINCFTF257 FCPDCSHAPL267 WLMYLAIVLS 277 HTNSVVNPFI287 YAYRIREFRQ297 TFRKIIRSHV307 LR
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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 .NGI or .NGI2 or .NGI3 or :3NGI;style chemicals stick;color identity;select .A:63 or .A:66 or .A:67 or .A:84 or .A:85 or .A:88 or .A:89 or .A:92 or .A:167 or .A:168 or .A:169 or .A:174 or .A:177 or .A:181 or .A:185 or .A:246 or .A:249 or .A:250 or .A:253 or .A:264 or .A:265 or .A:267 or .A:270 or .A:274 or .A:277 or .A:278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [3H]NECA | Ligand Info | |||||
| Structure Description | Thermostabilised HUMAN A2a Receptor with NECA bound | PDB:2YDV | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [2] |
| PDB Sequence |
IMGSSVYITV
12 ELAIAVLAIL22 GNVLVCWAVW32 LNSNLQNVTN42 YFVVSAAAAD52 ILVGVLAIPF 62 AIAISTGFCA72 ACHGCLFIAC82 FVLVLTASSI92 FSLLAIAIDR102 YIAIRIPLRY 112 NGLVTGTRAK122 GIIAICWVLS132 FAIGLTPMLG142 WNNCGQPKEG152 KAHSQGCGEG 162 QVACLFEDVV172 PMNYMVYFNF182 FACVLVPLLL192 MLGVYLRIFL202 AARRQLKQME 212 SQSTLQKEVH230 AAKSLAIIVG240 LFALCWLPLH250 IINCFTFFCP260 DCSHAPLWLM 270 YLAIVLSHTN280 SVVNPFIYAY290 RIREFRQTFR300 KIIRSHVLRQ310 QEPFKAAAAE 320 NLYFQ
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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 .NEC or .NEC2 or .NEC3 or :3NEC;style chemicals stick;color identity;select .A:63 or .A:84 or .A:85 or .A:88 or .A:89 or .A:92 or .A:168 or .A:169 or .A:177 or .A:181 or .A:185 or .A:246 or .A:249 or .A:250 or .A:253 or .A:270 or .A:274 or .A:277 or .A:278; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-(2,6-Dimethylpyridin-4-Yl)-5-Phenyl-1,2,4-Triazin-3-Amine | Ligand Info | |||||
| Structure Description | Thermostabilised Adenosine A2A receptor in complex with 6-(2,6-Dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | PDB:3UZA | ||||
| Method | X-ray diffraction | Resolution | 3.27 Å | Mutation | Yes | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4G or .T4G2 or .T4G3 or :3T4G;style chemicals stick;color identity;select .A:63 or .A:66 or .A:84 or .A:85 or .A:168 or .A:174 or .A:177 or .A:181 or .A:246 or .A:249 or .A:250 or .A:253 or .A:270 or .A:274 or .A:277 or .A:278; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(3-Amino-5-Phenyl-1,2,4-Triazin-6-Yl)-2-Chlorophenol | Ligand Info | |||||
| Structure Description | Thermostabilised Adenosine A2A receptor in complex with 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol | PDB:3UZC | ||||
| Method | X-ray diffraction | Resolution | 3.34 Å | Mutation | Yes | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T4E or .T4E2 or .T4E3 or :3T4E;style chemicals stick;color identity;select .A:59 or .A:63 or .A:84 or .A:85 or .A:168 or .A:177 or .A:181 or .A:246 or .A:249 or .A:250 or .A:253 or .A:270 or .A:274 or .A:277 or .A:278; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Hydroxymethyl-6-octylsulfanyl-tetrahydro-pyran-3,4,5-triol | Ligand Info | |||||
| Structure Description | Thermostabilised HUMAN A2a Receptor with NECA bound | PDB:2YDV | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [2] |
| PDB Sequence |
IMGSSVYITV
12 ELAIAVLAIL22 GNVLVCWAVW32 LNSNLQNVTN42 YFVVSAAAAD52 ILVGVLAIPF 62 AIAISTGFCA72 ACHGCLFIAC82 FVLVLTASSI92 FSLLAIAIDR102 YIAIRIPLRY 112 NGLVTGTRAK122 GIIAICWVLS132 FAIGLTPMLG142 WNNCGQPKEG152 KAHSQGCGEG 162 QVACLFEDVV172 PMNYMVYFNF182 FACVLVPLLL192 MLGVYLRIFL202 AARRQLKQME 212 SQSTLQKEVH230 AAKSLAIIVG240 LFALCWLPLH250 IINCFTFFCP260 DCSHAPLWLM 270 YLAIVLSHTN280 SVVNPFIYAY290 RIREFRQTFR300 KIIRSHVLRQ310 QEPFKAAAAE 320 NLYFQ
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Click to Show 3D Structure of This Binding Site
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|
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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation. Nature. 2011 May 18;474(7352):521-5. | ||||
| REF 3 | Structural Connection between Activation Microswitch and Allosteric Sodium Site in GPCR Signaling. Structure. 2018 Feb 6;26(2):259-269.e5. | ||||
| REF 4 | Advances in long-wavelength native phasing at X-ray free-electron lasers. IUCrJ. 2020 Sep 9;7(Pt 6):965-975. | ||||
| REF 5 | 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 6 | Molecular Determinants of CGS21680 Binding to the Human Adenosine A2A Receptor. Mol Pharmacol. 2015 Jun;87(6):907-15. | ||||
| REF 7 | Discovery of 1,2,4-triazine derivatives as adenosine A(2A) antagonists using structure based drug design. J Med Chem. 2012 Mar 8;55(5):1898-903. | ||||
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