PDB
6M1H
Resolution
3.6 Å
Released
March 11, 2020
Receptor
PAC1
Class
B1
Species
Homo sapiens
Ligand
Function
maxadilan
Agonist
Reference
10.1038/S41422-020-0280-2

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Ligand Amino Acid Generic Number Segment Interaction Type
maxadilan N60 N-term Van der Waals
maxadilan I61 N-term Van der Waals
maxadilan L80 N-term hydrophobic
maxadilan F81 N-term Van der Waals
maxadilan F84 N-term hydrophobic
maxadilan P126 N-term hydrophobic
maxadilan H129 N-term Van der Waals
maxadilan Y130 N-term aromatic (edge-to-face)
maxadilan Y130 N-term hydrophobic
maxadilan F131 N-term Van der Waals
maxadilan F131 N-term hydrophobic
maxadilan F136 N-term hydrophobic
maxadilan D147 1.33x33 TM1 polar (hydrogen bond)
maxadilan Y150 1.36x36 TM1 hydrophobic
maxadilan V153 1.39x39 TM1 hydrophobic
maxadilan K154 1.40x40 TM1 Van der Waals
maxadilan Y157 1.43x43 TM1 hydrophobic
maxadilan R199 2.60x60 TM2 Van der Waals
maxadilan V203 2.64x64 TM2 hydrophobic
maxadilan D207 2.68x68 TM2 Van der Waals
maxadilan Y211 2.72x72 TM2 Van der Waals
maxadilan Q214 2.75x75 TM2 Van der Waals
maxadilan D215 2.76x76 TM2 Van der Waals
maxadilan H218 ECL1 Van der Waals
maxadilan C219 ECL1 polar (hydrogen bond with backbone)
maxadilan F220 ECL1 aromatic (edge-to-face)
maxadilan F233 3.36x36 TM3 Van der Waals
maxadilan V237 3.40x40 TM3 Van der Waals
maxadilan Y241 3.44x44 TM3 polar (hydrogen bond)
maxadilan Y241 3.44x44 TM3 hydrophobic
maxadilan D298 45.52x52 ECL2 Van der Waals
maxadilan M299 ECL2 hydrophobic
maxadilan N300 ECL2 Van der Waals
maxadilan D301 ECL2 polar (hydrogen bond)
maxadilan W306 5.36x37 TM5 Van der Waals
maxadilan V313 5.43x43 TM5 hydrophobic
maxadilan V314 5.44x44 TM5 Van der Waals
maxadilan F369 6.56x56 TM6 Van der Waals
maxadilan A370 6.57x57 TM6 Van der Waals
maxadilan E374 ECL3 hydrophobic
maxadilan R379 ECL3 polar (hydrogen bond)
maxadilan R381 ECL3 Van der Waals
maxadilan L382 7.39x38 TM7 hydrophobic
maxadilan E385 7.42x41 TM7 Van der Waals
maxadilan L386 7.43x42 TM7 hydrophobic

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

GPCRdb(A)
GPCRdb(B)
PAC1 receptor
TM1
1x29 1.33x33 D147
1x32 1.36x36 Y150
1x35 1.39x39 V153
1x36 1.40x40 K154
1x39 1.43x43 Y157
TM2
2x53 2.60x60 R199
2x57 2.64x64 V203
2x61 2.68x68 D207
TM3
3x32 3.36x36 F233
3x36 3.40x40 V237
3x40 3.44x44 Y241
ECL2
45x52 45.52x52 D298
TM5
5x41 5.36x37 W306
5x47 5.43x43 V313
5x48 5.44x44 V314
TM6
6x51 6.56x56 F369
6x52 6.57x57 A370
TM7
7x34 7.39x38 L382
7x37 7.42x41 E385
7x38 7.43x42 L386