PDB
8Y52
Resolution
2.9 Å
Released
Sept. 11, 2024
Receptor
BB3
Class
A
Species
Homo sapiens
Ligand
BA1
Function
Agonist
Reference
10.1016/J.CELREP.2024.114511

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Ligand Amino Acid Generic Number Segment Interaction Type
BA1 L96 2.53x53 TM2 hydrophobic
BA1 T106 2.63x62 TM2 polar (hydrogen bond with backbone)
BA1 T106 2.63x62 TM2 Van der Waals
BA1 H107 2.64x63 TM2 Van der Waals
BA1 H107 2.64x63 TM2 polar (hydrogen bond with backbone)
BA1 Y108 2.65x64 TM2 hydrophobic
BA1 Y108 2.65x64 TM2 Van der Waals
BA1 E111 ECL1 Van der Waals
BA1 G112 23.49x49 ECL1 Van der Waals
BA1 G112 23.49x49 ECL1 polar (hydrogen bond with backbone)
BA1 W113 23.50x50 ECL1 polar (hydrogen bond with backbone)
BA1 W113 23.50x50 ECL1 Van der Waals
BA1 S124 3.29x29 TM3 polar (hydrogen bond)
BA1 R127 3.32x32 TM3 polar (charge-assisted hydrogen bond)
BA1 V131 3.36x36 TM3 Van der Waals
BA1 V131 3.36x36 TM3 hydrophobic
BA1 E182 4.60x61 TM4 polar (charge-assisted hydrogen bond)
BA1 F200 ECL2 Van der Waals
BA1 E201 ECL2 Van der Waals
BA1 E201 ECL2 polar (hydrogen bond with backbone)
BA1 S202 ECL2 Van der Waals
BA1 C203 45.50x50 ECL2 Van der Waals
BA1 T204 45.51x51 ECL2 Van der Waals
BA1 S205 45.52x52 ECL2 Van der Waals
BA1 W284 6.48x48 TM6 hydrophobic
BA1 W284 6.48x48 TM6 Van der Waals
BA1 N287 6.51x51 TM6 Van der Waals
BA1 H288 6.52x52 TM6 Van der Waals
BA1 H288 6.52x52 TM6 aromatic (face-to-edge)
BA1 Y291 6.55x55 TM6 aromatic (face-to-edge)
BA1 Y291 6.55x55 TM6 Van der Waals
BA1 H294 6.58x58 TM6 Van der Waals
BA1 D303 ECL3 Van der Waals
BA1 P304 ECL3 Van der Waals
BA1 S305 ECL3 Van der Waals
BA1 H308 7.31x30 TM7 Van der Waals
BA1 F309 7.32x31 TM7 aromatic (edge-to-face)
BA1 F309 7.32x31 TM7 Van der Waals
BA1 T312 7.35x34 TM7 Van der Waals
BA1 R316 7.39x38 TM7 polar (charge-assisted hydrogen bond)
BA1 A319 7.42x41 TM7 Van der Waals
BA1 A319 7.42x41 TM7 hydrophobic

BA1

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Snake plot — Download: PNG | SVG
ICL1 K S M Q ICL1ECL1 E G W L F ECL1ICL2 P L E R Q P S N ICL2ECL2 N V Y T F R D P N K N M T F E S C T S Y P V S ECL2ICL3 P T E E Q S ICL3ECL3 Q T Y V D P ECL3N-term M A Q R Q P H S P N Q T L I S I T N D T E S S S S V V S N D N T N K G W S G D N S P G N-termC-term C C K A E R P E P P V A D T S L T T L A V M G T V P G T G S I Q M S E I S V T S F T G C S V K Q A E D R F C-term I E A L C A I Y I T Y A V I I S V G I L G N A I L I K V F F K T T V P N I F I T S L A F G D L L L L L T C V P V D A T H Y L A G R I G C K V L S F I R L T S V G V S V F T L T I L S A D R Y K A V V K A I L K T C V K A G C V W I V S M I F A L P E A I F S K K L L Q E I H S L L C F L V F Y I I P L S I I S V Y Y S L I A R T L Y K S T L N I H A R K Q I E S R K R I A R T V L V L V A L F A L C W L P N H L L Y L Y H S F T S S A M H F I F T I F S R V L A F S N S C V N P F A L Y W L S K S F K A F Q K H Q L F
Helix box plot — Download: PNG | SVG A N G L I G V S I I V A Y T I Y I A C L 1 T S L A F G D L L L L T L C V P V D A T H 2 I T L T F V S V G V S T L R I F S L V K 3 T C V K A G C V W I V S M I F A L P E 4 Y Y V S I I S L P I I Y F V L F C L L S H 5 L V L V A L F A L C W L P N H L L Y L Y 6 F P N V C S N S F A L V R S F I T F I 7

GPCRdb(A)
GPCRdb(A)
BB3 receptor
TM2
2x53 2.53x53 L96
2x62 2.63x62 T106
2x63 2.64x63 H107
2x64 2.65x64 Y108
ECL1
23x49 23.49x49 G112
23x50 23.50x50 W113
TM3
3x29 3.29x29 S124
3x32 3.32x32 R127
3x36 3.36x36 V131
TM4
4x61 4.60x61 E182
ECL2
45x50 45.50x50 C203
45x51 45.51x51 T204
45x52 45.52x52 S205
TM6
6x48 6.48x48 W284
6x51 6.51x51 N287
6x52 6.52x52 H288
6x55 6.55x55 Y291
6x58 6.58x58 H294
TM7
7x30 7.31x30 H308
7x31 7.32x31 F309
7x34 7.35x34 T312
7x38 7.39x38 R316
7x41 7.42x41 A319