Structure of PDB 6pqp Chain D Binding Site BS05

Receptor Information
>6pqp Chain D (length=615) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKSPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHD
KVVQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLD
EDGNTALHFAAREGHAKAVALLLSHNADIVLNKQQASFLHLALHNKRKEV
VLTIIRSKRWDECLKIFSHNSPGNKCPITEMIEYLPECMKVLLDFCMLHS
TEDKSCRDYYIEYNFKYLQCPLEFTKKTPTQDVIYEPLTALNAMVQNNRI
ELLNHPVCKEYLLMKWLAYGFRAHMMNLGSYCLGLIPMTILVVNIKPGMA
FNSTGIINILDTTNSYLIKTCMILVFLSSIFGYCKEAGQIFQQKRNYFMD
ISNVLEWIIYTTGIIFVLPLFVEIPAHLQWQCGAIAVYFYWMNFLLYLQR
FENCGIFIVMLEVILKTLLRSTVVFIFLLLAFGLSFYILLNLQDPFSSPL
LSIIQTFSMMLGDINYRESFLEPYLRNELAHPVLSFAQLVSFTIFVPIVL
MNLLIGLAVGDIAEVQKHASLKRIAMQVELHTSLEKKLPLWFLRKVDQKS
TIVYPNKPRSGGMLFHIFCFLFCTSLEMEILKQKYRLKDLTFLLEKQHEL
IKLIIQKMEIISETE
Ligand information
Ligand IDLBN
InChIInChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
InChIKeyWTJKGGKOPKCXLL-VYOBOKEXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
ACDLabs 12.01C(C(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)OP(OCC[N+](C)(C)C)([O-])=O
FormulaC42 H82 N O8 P
Name1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine;
(2R)-2-[(9Z)-9-Octadecenoyloxy]-3-(palmitoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
ChEMBL
DrugBank
ZINC
PDB chain6pqp Chain D Residue 1205 [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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PDB6pqp Structural Insights into Electrophile Irritant Sensing by the Human TRPA1 Channel.
Resolution3.06 Å
Binding residue
(original residue number in PDB)		I803 M844 I860 E864 K868 L871
Binding residue
(residue number reindexed from 1)		I351 M392 I408 E412 K416 L419
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005216 monoatomic ion channel activity
GO:0005262 calcium channel activity
GO:0015267 channel activity
GO:0015278 intracellularly gated calcium channel activity
GO:0042802 identical protein binding
GO:0097604 temperature-gated cation channel activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0006816 calcium ion transport
GO:0006874 intracellular calcium ion homeostasis
GO:0007166 cell surface receptor signaling pathway
GO:0009409 response to cold
GO:0009410 response to xenobiotic stimulus
GO:0014070 response to organic cyclic compound
GO:0019233 sensory perception of pain
GO:0019722 calcium-mediated signaling
GO:0042542 response to hydrogen peroxide
GO:0048265 response to pain
GO:0050955 thermoception
GO:0050966 detection of mechanical stimulus involved in sensory perception of pain
GO:0050968 detection of chemical stimulus involved in sensory perception of pain
GO:0050974 detection of mechanical stimulus involved in sensory perception
GO:0051289 protein homotetramerization
GO:0055085 transmembrane transport
GO:0070301 cellular response to hydrogen peroxide
GO:0070588 calcium ion transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0032421 stereocilium bundle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6pqp, PDBe:6pqp, PDBj:6pqp
PDBsum6pqp
PubMed31866091
UniProtO75762|TRPA1_HUMAN Transient receptor potential cation channel subfamily A member 1 (Gene Name=TRPA1)

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