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Structure of PDB 3ls4 Chain H Binding Site BS01

Receptor Information
>3ls4 Chain H (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKLVESGGGLVKPGGSLKLSCAASGFTFNNYVMVWLRQTPEKRLEWVAS
ISRGGSTYYPDSVKGRFTISRDNARNILYLQMSSLRSEDTAMYYCVRGTT
IVAGDVWGAGTTVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYF
PEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCN
VAHPASSTKVDKKIVPRDC
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)		V33 V35 S50 Y58 G98 T99 V102 A103 G104
Binding residue
(residue number reindexed from 1)		V33 V35 S50 Y58 G98 T99 V102 A103 G104
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,IC50=500nM
External links

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