Structure of PDB 8yel Chain A Binding Site BS01

Receptor Information
>8yel Chain A (length=265) Species: 55529 (Guillardia theta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APSLSDPNWQYGMGGWNNPRLPNFNLHDPTVIGVDWLGFLCLLGASLALM
YKLMSFKGPDGDQEFFVGYREEKCLSIYVNLIAAITYWGRICAHFNNDMG
LSLSVNYFKYLDYIFTCPILTLDLLWSLNLPYKITYSLFVGLTIACGVFC
NAFEPPARYLWFMFGCFIFAFTWISIIRLVYARFQQFLNKIRAPLKLSLT
LYFSIWCGYPALWLLTEFGAISQLAAHVTTVIMDVAAKSVYGFALLKFQL
GVDKRDVWLDELKSV
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 chain8yel Chain A Residue 401 [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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PDB8yel The high-light-sensitivity mechanism and optogenetic properties of the bacteriorhodopsin-like channelrhodopsin GtCCR4.
Resolution2.71 Å
Binding residue
(original residue number in PDB)		Y117 C121 T147 F166 F173 W214 Y217 D242 K246
Binding residue
(residue number reindexed from 1)		Y113 C117 T143 F162 F169 W206 Y209 D234 K238
Annotation score4
External links