Structure of PDB 7or0 Chain C Binding Site BS03

Receptor Information
>7or0 Chain C (length=596) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSPLHFAASYGRINTCQRLLQDISDTRLLNEGDLHGMTPLHLAAKNGHDK
VVQLLLKKGALFLSDHNGWTALHHASMGGYTQTMKVILDTNLKCTDRLDE
DGNTALHFAAREGHAKAVALLLSHNADIVLNKQQASFLHLALHNKRKEVV
LTIIRSKRWDECLKIFSHNSPGNKCPITEMIEYLPECMKVLLDFCMLHST
EDKSCRDYYIEYNFKYLQCPLEFTKKTPTQDVIYEPLTALNAMVQNNRIE
LLNHPVCKEYLLMKWLAYGFRAHMMNLGSYCLGLIPMTILVVNIKPGMAF
NSTGIINEEILDTTNSYLIKTCMILVFLSSIFGYCKEAGQINYFMDISNV
LEWIIYTTGIIFVLPLFVEIPAHLQWQCGAIAVYFYWMNFLLYLQRFENC
GIFIVMLEVILKTLLRSTVVFIFLLLAFGLSFYILLNLQDPFSSPLLSII
QTFSMMLGDINYRESFLEPYLRNELAHPVLSFAQLVSFTIFVPIVLMNLL
IGLAVGDIAEVQKHASLKRIAMQVELHTSLEKKLPLWFLRKVDQKSTIVY
PNKPKSLEMEILKQKYRLKDLTFLLEKQHELIKLIIQKMEIISETE
Ligand information
Ligand IDIHP
InChIInChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H18 O24 P6
NameINOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
ChEMBLCHEMBL1233511
DrugBankDB14981
ZINCZINC000169289809
PDB chain7or0 Chain C Residue 1206 [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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PDB7or0 Cryo-EM structure of the human TRPA1 ion channel in complex with the antagonist 3-60
Resolution2.64 Å
Binding residue
(original residue number in PDB)		K593 K1046
Binding residue
(residue number reindexed from 1)		K147 K563
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:7or0, PDBe:7or0, PDBj:7or0
PDBsum7or0
PubMed
UniProtO75762|TRPA1_HUMAN Transient receptor potential cation channel subfamily A member 1 (Gene Name=TRPA1)

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