Structure of PDB 8jxo Chain A Binding Site BS01

Receptor Information
>8jxo Chain A (length=262) Species: 2721177 (Bilabrum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SECCELCVCQKEPGTFGALIAVNTITAIILVAAGAYMAWKTAAGLGWNTR
PHGPEGPPEENWLSPGISILCGVMYAFKAIDWASYNDTGESTAFSLNQVW
YSDYLITCPLLVLDFCITVNLRYKLVFSSSIACLLAIAVSTFIVDAPYRY
YMYGIGLAGFICAGYALWNEINAQREKIPDSAWWYLSAGRLIFFAGWPFF
PLLWTLSFHTSGVINEEWYFILHAILDILCKAVFGFFMLGFRLELEELDF
KAIEAEQAKLEG
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 chain8jxo 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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PDB8jxo Structure of BlCHR2 class one
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y102 C109 L136 A139 Y154 F161 W198 F201 P202 C231 K232
Binding residue
(residue number reindexed from 1)		Y101 C108 L135 A138 Y153 F160 W197 F200 P201 C230 K231
Annotation score4
External links