Structure of PDB 6pqp Chain A Binding Site BS04

Receptor Information
>6pqp Chain A (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 ID6OU
InChIInChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
InChIKeyFHQVHHIBKUMWTI-OTMQOFQLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC39 H76 N O8 P
Name[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
ChEMBL
DrugBank
ZINCZINC000008437520
PDB chain6pqp Chain A 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)		Y926 F938 V942 I946
Binding residue
(residue number reindexed from 1)		Y474 F486 V490 I494
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
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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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