PDB
6MXT
Resolution
3.0 Å
Released
Nov. 14, 2018
Receptor
β2
Class
A
Species
Homo sapiens
Ligand
CHEMBL230056
Function
Agonist (partial)
Reference
10.1038/s41589-018-0145-x

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL230056 W1109 3.28x28 TM3 hydrophobic
CHEMBL230056 D1113 3.32x32 TM3 polar (charge-assisted hydrogen bond)
CHEMBL230056 V1114 3.33x33 TM3 hydrophobic
CHEMBL230056 V1114 3.33x33 TM3 Van der Waals
CHEMBL230056 V1117 3.36x36 TM3 Van der Waals
CHEMBL230056 V1117 3.36x36 TM3 hydrophobic
CHEMBL230056 D1192 45.51x51 ECL2 Van der Waals
CHEMBL230056 F1193 45.52x52 ECL2 Van der Waals
CHEMBL230056 F1193 45.52x52 ECL2 polar (hydrogen bond with backbone)
CHEMBL230056 F1194 ECL2 Van der Waals
CHEMBL230056 F1194 ECL2 hydrophobic
CHEMBL230056 Y1199 5.38x39 TM5 Van der Waals
CHEMBL230056 S1203 5.42x43 TM5 polar (hydrogen bond with backbone)
CHEMBL230056 S1203 5.42x43 TM5 Van der Waals
CHEMBL230056 S1203 5.42x43 TM5 polar (hydrogen bond)
CHEMBL230056 S1207 5.46x461 TM5 Van der Waals
CHEMBL230056 S1207 5.46x461 TM5 polar (hydrogen bond)
CHEMBL230056 F1289 6.51x51 TM6 Van der Waals
CHEMBL230056 F1289 6.51x51 TM6 hydrophobic
CHEMBL230056 F1290 6.52x52 TM6 aromatic (edge-to-face)
CHEMBL230056 F1290 6.52x52 TM6 Van der Waals
CHEMBL230056 N1293 6.55x55 TM6 Van der Waals
CHEMBL230056 H1296 6.58x58 TM6 aromatic (face-to-face)
CHEMBL230056 H1296 6.58x58 TM6 Van der Waals
CHEMBL230056 I1303 ECL3 Van der Waals
CHEMBL230056 R1304 7.31x30 TM7 Van der Waals
CHEMBL230056 Y1308 7.35x34 TM7 aromatic (face-to-edge)
CHEMBL230056 Y1308 7.35x34 TM7 Van der Waals
CHEMBL230056 I1309 7.36x35 TM7 hydrophobic
CHEMBL230056 I1309 7.36x35 TM7 Van der Waals
CHEMBL230056 N1312 7.39x38 TM7 polar (hydrogen bond)
CHEMBL230056 N1312 7.39x38 TM7 polar (hydrogen bond)
CHEMBL230056 Y1316 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
β2-adrenoceptor
TM3
3x28 3.28x28 W109
3x32 3.32x32 D113
3x33 3.33x33 V114
3x36 3.36x36 V117
ECL2
45x51 45.51x51 D192
45x52 45.52x52 F193
TM5
5x39 5.38x39 Y199
5x43 5.42x43 S203
5x461 5.46x461 S207
TM6
6x51 6.51x51 F289
6x52 6.52x52 F290
6x55 6.55x55 N293
6x58 6.58x58 H296
TM7
7x30 7.31x30 R304
7x34 7.35x34 Y308
7x35 7.36x35 I309
7x38 7.39x38 N312
7x42 7.43x42 Y316