Structure of PDB 6pqq Chain B Binding Site BS01

Receptor Information
>6pqq Chain B (length=604) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKSPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHD
KVVQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLD
EDGNTALHFAAREGHAKAVALLLSHNADIVLNKQQASFLHLALHNKRKEV
VLTIIRSKRWDECLKIFSHNSPGNKSPITEMIEYLPECMKVLLDFCMLHS
TEDKSCRDYYIEYNFKYLQCPLEDVIYEPLTALNAMVQNNRIELLNHPVC
KEYLLMKWLAYGFRAHMMNLGSYCLGLIPMTILVVNIKPGMAFNSTGIIN
ILDTTNSYLIKTCMILVFLSSIFGYCKEAGQIFQQKRNYFMDISNVLEWI
IYTTGIIFVLPLFVEIPAHLQWQCGAIAVYFYWMNFLLYLQRFENCGIFI
VMLEVILKTLLRSTVVFIFLLLAFGLSFYILLNLQDPFSSPLLSIIQTFS
MMLGDINYRESFLEPYLRNELAHPVLSFAQLVSFTIFVPIVLMNLLIGLA
VGDIAEVQKHASLKRIAMQVELHTSLEKKLPLWFLRKVDQKSTIVYPNKP
RSMLFHIFCFLFCSLEMEILKQKYRLKDLTFLLEKQHELIKLIIQKMEII
SETE
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 chain6pqq Chain B Residue 1201 [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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PDB6pqq Structural Insights into Electrophile Irritant Sensing by the Human TRPA1 Channel.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		W711 F846 F853 E854
Binding residue
(residue number reindexed from 1)		W258 F386 F393 E394
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:6pqq, PDBe:6pqq, PDBj:6pqq
PDBsum6pqq
PubMed31866091
UniProtO75762|TRPA1_HUMAN Transient receptor potential cation channel subfamily A member 1 (Gene Name=TRPA1)

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