Structure of PDB 7te8 Chain C Binding Site BS01

Receptor Information
>7te8 Chain C (length=119) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVQLQASGGGFVQPGGSLRLSCAASGSTSRQYDMGWFRQAPGKEREFVSA
ISSNQDQPPYYADSVKGRFTISRDNSKNTVYLQMNSLRAEDTATYYCAFK
QHHANGAYWGQGTQVTVSS
Ligand information
Ligand IDP0T
InChIInChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
InChIKeyQHMBSVQNZZTUGM-ZWKOTPCHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(=C)(\C)C1C(C=C(C)CC1)c2c(cc(cc2O)CCCCC)O
OpenEye OEToolkits 2.0.6CCCCCc1cc(c(c(c1)O)C2C=C(CCC2C(=C)C)C)O
CACTVS 3.385CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCc1cc(c(c(c1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
CACTVS 3.385CCCCCc1cc(O)c([CH]2C=C(C)CC[CH]2C(C)=C)c(O)c1
FormulaC21 H30 O2
Namecannabidiol;
(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
ChEMBLCHEMBL190461
DrugBankDB09061
ZINCZINC000004097406
PDB chain7te8 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7te8 Defining molecular glues with a dual-nanobody cannabidiol sensor.
Resolution1.998 Å
Binding residue
(original residue number in PDB)		D34 F38 Q58 A108
Binding residue
(residue number reindexed from 1)		D33 F37 Q57 A107
Annotation score1
External links