Structure of PDB 6pqo Chain D Binding Site BS01

Receptor Information
>6pqo 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]
KKSPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHD
KVVQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLD
EDGNTALHFAAREGHAKAVALLLSHNADIVLNKQQASFLHLALHNKRKEV
VLTIIRSKRWDECLKIFSHNSPGNKCPITEMIEYLPECMKVLLDFCMLHS
TEDKSCRDYYIEYNFKYLQCPLEFTKKTPTQDVIYEPLTALNAMVQNNRI
ELLNHPVCKEYLLMKWLAYGFRAHMMNLGSYCLGLIPMTILVVNIKPGMA
FNSTGIINILDTTNSYLIKTCMILVFLSSIFGYCKEAGQIFQQKRNYFMD
ISNVLEWIIYTTGIIFVLPLFVEIPAHLQWQCGAIAVYFYWMNFLLYLQR
FENCGIFIVMLEVILKTLLRSTVVFIFLLLAFGLSFYILLNLQDPFSSPL
LSIIQTFSMMLGDINYRESFLEPYLRNELAHPVLSFAQLVSFTIFVPIVL
MNLLIGLAVGDIAEVQKHASLKRIAMQVELHTSLEKKLPLWFLRKVDQKS
TIVYPNKPRSMLFHIFCFLFCSLEMEILKQKYRLKDLTFLLEKQHELIKL
IIQKMEIISETE
Ligand information
Ligand IDJT0
InChIInChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3
InChIKeyKZMAWJRXKGLWGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCCN(c1nc(cs1)c2ccc(cc2)OC)C(=O)CCl
ACDLabs 12.01C(=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2
CACTVS 3.385COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2
FormulaC16 H19 Cl N2 O3 S
Name2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
ChEMBLCHEMBL4516422
DrugBank
ZINCZINC000012701772
PDB chain6pqo Chain D Residue 1303 [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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PDB6pqo Structural Insights into Electrophile Irritant Sensing by the Human TRPA1 Channel.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		L609 C621 P666 F669
Binding residue
(residue number reindexed from 1)		L164 C176 P221 F224
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:6pqo, PDBe:6pqo, PDBj:6pqo
PDBsum6pqo
PubMed31866091
UniProtO75762|TRPA1_HUMAN Transient receptor potential cation channel subfamily A member 1 (Gene Name=TRPA1)

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