PDB
5T1A
Resolution
2.8 Å
Released
Dec. 14, 2016
Receptor
CCR2
Class
A
Species
Homo sapiens
Ligands
Function
BMS-681
Antagonist
CCR2-RA-[R]
Allosteric antagonist
Reference
10.1038/NATURE20605
BMS-681 CCR2-RA-[R]

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Ligand Amino Acid Generic Number Segment Interaction Type
BMS-681 V37 1.27x27 TM1 hydrophobic
BMS-681 I40 1.30x30 TM1 Van der Waals
BMS-681 G41 1.31x31 TM1 Van der Waals
BMS-681 L44 1.34x34 TM1 Van der Waals
BMS-681 L45 1.35x35 TM1 hydrophobic
BMS-681 Y49 1.39x39 TM1 polar (hydrogen bond)
CCR2-RA-[R] V63 1.53x53 TM1 hydrophobic
CCR2-RA-[R] L67 1.57x57 TM1 hydrophobic
CCR2-RA-[R] T77 2.39x39 TM2 Van der Waals
CCR2-RA-[R] L81 2.43x43 TM2 hydrophobic
BMS-681 W98 2.60x60 TM2 hydrophobic
BMS-681 W98 2.60x60 TM2 aromatic (pi-cation)
BMS-681 S101 2.63x63 TM2 Van der Waals
BMS-681 A102 2.64x64 TM2 Van der Waals
BMS-681 T117 3.29x29 TM3 hydrophobic
BMS-681 Y120 3.32x32 TM3 hydrophobic
BMS-681 Y120 3.32x32 TM3 aromatic (pi-cation)
CCR2-RA-[R] L134 3.46x46 TM3 Van der Waals
CCR2-RA-[R] R138 3.50x50 TM3 hydrophobic
BMS-681 T179 4.64x65 TM4 hydrophobic
BMS-681 C190 45.50x50 ECL2 hydrophobic
CCR2-RA-[R] R237 6.29x29 TM6 Van der Waals
CCR2-RA-[R] K240 6.32x32 TM6 Van der Waals
CCR2-RA-[R] A241 6.33x33 TM6 hydrophobic
CCR2-RA-[R] V244 6.36x36 TM6 hydrophobic
BMS-681 Q288 7.36x35 TM7 polar (hydrogen bond with backbone)
BMS-681 V289 7.37x36 TM7 Van der Waals
BMS-681 E291 7.39x38 TM7 polar (charge-charge)
BMS-681 E291 7.39x38 TM7 hydrophobic
BMS-681 T292 7.40x39 TM7 polar (hydrogen bond)
BMS-681 M295 7.43x42 TM7 hydrophobic
CCR2-RA-[R] Y305 7.53x53 TM7 aromatic (edge-to-face)
CCR2-RA-[R] Y305 7.53x53 TM7 hydrophobic
CCR2-RA-[R] G309 8.47x47 H8 Van der Waals
CCR2-RA-[R] E310 8.48x48 H8 polar (hydrogen bond with backbone)
CCR2-RA-[R] K311 8.49x49 H8 hydrophobic
CCR2-RA-[R] F312 8.50x50 H8 polar (hydrogen bond with backbone)
CCR2-RA-[R] F312 8.50x50 H8 hydrophobic
CCR2-RA-[R] Y315 8.53x53 H8 hydrophobic

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

GPCRdb(A)
GPCRdb(A)
CCR2
TM1
1x27 1.27x27 V37
1x30 1.30x30 I40
1x31 1.31x31 G41
1x34 1.34x34 L44
1x35 1.35x35 L45
1x39 1.39x39 Y49
1x53 1.53x53 V63
1x57 1.57x57 L67
TM2
2x39 2.39x39 T77
2x43 2.43x43 L81
2x60 2.60x60 W98
2x63 2.63x63 S101
2x64 2.64x64 A102
TM3
3x29 3.29x29 T117
3x32 3.32x32 Y120
3x46 3.46x46 L134
3x50 3.50x50 R138
TM4
4x65 4.64x65 T179
ECL2
45x50 45.50x50 C190
TM6
6x29 6.29x29 K237
6x32 6.32x32 R240
6x33 6.33x33 A241
6x36 6.36x36 V244
TM7
7x35 7.36x35 Q288
7x36 7.37x36 V289
7x38 7.39x38 E291
7x39 7.40x39 T292
7x42 7.43x42 M295
7x53 7.53x53 Y305
H8
8x47 8.47x47 G309
8x48 8.48x48 E310
8x49 8.49x49 K311
8x50 8.50x50 F312
8x53 8.53x53 L315