Structure of PDB 8yej Chain A Binding Site BS01

Receptor Information
>8yej Chain A (length=240) Species: 905079 (Guillardia theta CCMP2712) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASSAVITANWISFLAISASFIILLVISLRYKGPGGTESFYNGFKEQNMLT
VFINLWCALAYFAKVLQSHSNDNGFAPLTVIPYVDYCTTCPLLTLDLLWC
LDAPYKISSAVLVFTCLVIAVACSLAVAPFSYCWFAMGMVLFTFTYVFIL
SIVRQRLDFFTLCARDSNAKQSLKHLKTAVFIYFGIWLLFPLLWLLSYRA
ANVISNDINHIFHCILDVIAKSVYGFALLYFKMYFDKKLI
Ligand information
Ligand IDRET
InChIInChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKeyNCYCYZXNIZJOKI-OVSJKPMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
ACDLabs 12.01O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
CACTVS 3.370CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
FormulaC20 H28 O
NameRETINAL
ChEMBLCHEMBL81379
DrugBank
ZINCZINC000004228262
PDB chain8yej Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8yej The high-light-sensitivity mechanism and optogenetic properties of the bacteriorhodopsin-like channelrhodopsin GtCCR4.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		Y85 Y88 C92 A122 F137 F144 W189 F192 P193 D219 K223
Binding residue
(residue number reindexed from 1)		Y83 Y86 C90 A120 F135 F142 W187 F190 P191 D217 K221
Annotation score4
External links