PDB
6AKX
Resolution
2.8 Å
Released
Oct. 24, 2018
Receptor
CCR5
Class
A
Species
Homo sapiens
Ligand
CHEMBL4238063
Function
Allosteric antagonist
Reference
10.1021/acs.jmedchem.8b01077

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL4238063 Y37 1.39x39 TM1 polar (hydrogen bond)
CHEMBL4238063 Y37 1.39x39 TM1 Van der Waals
CHEMBL4238063 W86 2.60x60 TM2 aromatic (face-to-face)
CHEMBL4238063 W86 2.60x60 TM2 Van der Waals
CHEMBL4238063 Y89 2.63x63 TM2 Van der Waals
CHEMBL4238063 Y108 3.32x32 TM3 Van der Waals
CHEMBL4238063 Y108 3.32x32 TM3 aromatic (edge-to-face)
CHEMBL4238063 F109 3.33x33 TM3 Van der Waals
CHEMBL4238063 F109 3.33x33 TM3 aromatic (face-to-edge)
CHEMBL4238063 F112 3.36x36 TM3 aromatic (face-to-edge)
CHEMBL4238063 F112 3.36x36 TM3 Van der Waals
CHEMBL4238063 Q194 5.38x39 TM5 Van der Waals
CHEMBL4238063 T195 5.39x40 TM5 Van der Waals
CHEMBL4238063 I198 5.42x43 TM5 Van der Waals
CHEMBL4238063 I198 5.42x43 TM5 hydrophobic
CHEMBL4238063 Y251 6.51x51 TM6 polar (hydrogen bond)
CHEMBL4238063 Y251 6.51x51 TM6 Van der Waals
CHEMBL4238063 L255 6.55x55 TM6 hydrophobic
CHEMBL4238063 L255 6.55x55 TM6 Van der Waals
CHEMBL4238063 E283 7.39x38 TM7 polar (charge-assisted hydrogen bond)
CHEMBL4238063 T284 7.40x39 TM7 Van der Waals
CHEMBL4238063 M287 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
CCR5
TM1
1x39 1.39x39 Y37
TM2
2x60 2.60x60 W86
2x63 2.63x63 Y89
TM3
3x32 3.32x32 Y108
3x33 3.33x33 F109
3x36 3.36x36 F112
TM5
5x39 5.38x39 Q194
5x40 5.39x40 T195
5x43 5.42x43 I198
TM6
6x51 6.51x51 Y251
6x55 6.55x55 L255
TM7
7x38 7.39x38 E283
7x39 7.40x39 T284
7x42 7.43x42 M287