Structure of PDB 8sp8 Chain D Binding Site BS01

Receptor Information
>8sp8 Chain D (length=612) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESWAQSRDEQNLLQQKRIWESPLLLAAKDNDVQALNKLLKYEDCKVHQRG
AMGETALHIAALYDNLEAAMVLMEAAPELVFEPMTSELYEGQTALHIAVV
NQNMNLVRALLARRASVSARATGTAFRRSPCNLIYFGEHPLSFAACVNSE
EIVRLLIEHGADIRAQDSLGNTVLHILILQPNKTFACQMYNLLLSYDRHG
DHLQPLDLVPNHQGLTPFKLAGVEGNTVMFQHLMQKRKHTQWTYGPLTST
LYDLTEIDSSGDEQSLLELIITTKKREARQILDQTPVKELVSLKWKRYGR
PYFCMLGAIYLLYIICFTMCCIYRPLKPRTNNRTSPRDNTLLQQKLLQEA
YMTPKDDIRLVGELVTVIGAIIILLVEVPDIFRMGVTRFFGQTILGGPFH
VLIITYAFMVLVTMVMRLISASGEVVPMSFALVLGWCNVMYFARGFQMLG
PFTIMIQKMIFGDLMRFCWLMAVVILGFASAFYIIFQTEDPEELGHFYDY
PMALFSTFELFLTIIDGPANYNVDLPFMYSITYAAFAIIATLLMLNLLIA
MMGDTHWRVAHERDELWRAQIVATTVMLERKLPRCLWPRSGICGREYGLG
DRWFLRVEDRQD
Ligand information
Ligand IDI8E
InChIInChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1
InChIKeyZROLHBHDLIHEMS-HUUCEWRRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O
OpenEye OEToolkits 2.0.7CCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O
ACDLabs 12.01CCCc1cc2OC(C)(C)C3CCC(C)=CC3c2c(O)c1
CACTVS 3.385CCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
CACTVS 3.385CCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
FormulaC19 H26 O2
NameTetrahydrocannabivarin;
(6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol;
THCV;
THV;
O-4394;
GWP42004
ChEMBLCHEMBL2387541
DrugBankDB11755
ZINCZINC000005649505
PDB chain8sp8 Chain C Residue 710 [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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PDB8sp8 Molecular pathway and structural mechanism of human oncochannel TRPV6 inhibition by the phytocannabinoid tetrahydrocannabivarin.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		I564 T567 L568
Binding residue
(residue number reindexed from 1)		I538 T541 L542
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005262 calcium channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0006816 calcium ion transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8sp8, PDBe:8sp8, PDBj:8sp8
PDBsum8sp8
PubMed37532722
UniProtQ9H1D0|TRPV6_HUMAN Transient receptor potential cation channel subfamily V member 6 (Gene Name=TRPV6)

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