Structure of PDB 6mp4 Chain E Binding Site BS01

Receptor Information
>6mp4 Chain E (length=137) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGTENLYFQSMSFSGKYQLQSQENFEAFMKAIGLPEELIQKGKDIKGVSE
IVQNGKHFKFTITAGSKVIQNEFTVGEECELETMTGEKVKTVVQLEGDNK
LVTTFKNIKSVTELNGDIITNTMTLGDIVFKRISKRI
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 chain6mp4 Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mp4 Liver fatty acid-binding protein regulates THC metabolism by facilitating intracellular hepatic transport
Resolution2.502 Å
Binding residue
(original residue number in PDB)		M19 F50 M74 N111 M113 F120
Binding residue
(residue number reindexed from 1)		M29 F60 M84 N121 M123 F130
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003682 chromatin binding
GO:0005324 long-chain fatty acid transmembrane transporter activity
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0005543 phospholipid binding
GO:0008289 lipid binding
GO:0016209 antioxidant activity
GO:0032052 bile acid binding
GO:0070538 oleic acid binding
GO:1901363 heterocyclic compound binding
Biological Process
GO:0015908 fatty acid transport
GO:0015909 long-chain fatty acid transport
GO:0032000 positive regulation of fatty acid beta-oxidation
GO:0033552 response to vitamin B3
GO:0043066 negative regulation of apoptotic process
GO:0043154 negative regulation of cysteine-type endopeptidase activity involved in apoptotic process
GO:0050892 intestinal absorption
GO:0070301 cellular response to hydrogen peroxide
GO:0071456 cellular response to hypoxia
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0032991 protein-containing complex
GO:0045179 apical cortex
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6mp4, PDBe:6mp4, PDBj:6mp4
PDBsum6mp4
PubMed31110286
UniProtP07148|FABPL_HUMAN Fatty acid-binding protein, liver (Gene Name=FABP1)

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