Structure of PDB 3ls4 Chain L Binding Site BS01

Receptor Information
>3ls4 Chain L (length=215) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIVLTQSPTTMAASPGEKITITCSASSSISSNYLHWYQQKPGFSPKLLIY
RTSNLASGVPARFSGSGSGTSYSLTIGTMEAEDVATYYCQQGSSIPLTFG
AGTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWK
IDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHK
TSTSPIVKSFNRNEC
Ligand information
Ligand IDTCI
InChIInChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
InChIKeyCYQFCXCEBYINGO-IAGOWNOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
CACTVS 3.352CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
OpenEye OEToolkits 1.7.0CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O
OpenEye OEToolkits 1.7.0CCCCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O
FormulaC21 H30 O2
Name(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol;
Tetrahydrocannabinol
ChEMBLCHEMBL465
DrugBankDB00470
ZINCZINC000001530625
PDB chain3ls4 Chain H Residue 220 [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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PDB3ls4 A structural insight into the molecular recognition of a (-)-Delta9-tetrahydrocannabinol and the development of a sensitive, one-step, homogeneous immunocomplex-based assay for its detection
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y37 Q90 I95
Binding residue
(residue number reindexed from 1)		Y37 Q90 I95
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,IC50=500nM
External links