Structure of PDB 9b6f Chain B Binding Site BS01

Receptor Information
>9b6f Chain B (length=929) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLVNFIQANFKDAFGDIQFGKYLRLSCDTDSETLYELLTQHWHLKTPNLV
ISVTGGAKNFALKPRMRKIFSRLIYIAQSKGAWILTGGTHYGLMKYIGEV
VRDNTISENIVAIGIAAWGMVSNRDTLFSAQYIMLYILDNNHTHLLLVDN
GCHGHPTVEAKLRNQLEKYISERTSQDSNYGGKIPIVCFAQGGGRETLKA
INTSVKSKIPCVVVEGSGQIADVIASLVTSSMVKEKLVRFLPRTVSRLPE
EEIESWIKWLKEILESSHLLTVIKMEEAGDEIVSNAISYALYKAFSTNEQ
DKDNWNGQLKLLLEWNQLDLASDEIFTNDRRWESADLQEVMFTALIKDRP
KFVRLFLENGLNLQKFLTNEVLTELFSTHFSTLVYRNLQIAKNSYNDALL
TFVWKLVANFRRSRHPLQALFIWAILQNKKELSKVIWEQTKGCTLAALGA
SKLLKTLAKVKNDINAAGESEELANEYETRAVELFTECYSNDEDLAEQLL
VYSCEAWGGSNCLELAVEATDQHFIAQPGVQNFLSKQWYGEISRDTKNWK
IILCLFIIPLVGCGLVSFRKLWYYVAFFTSPFVVFSWNVVFYIAFLLLFA
YVLLMDFHSVPHTPELILYALVFVLFCDEVRQWYMNGVNYFTDLWNVMDT
LGLFYFIAGIVFRLHSSNKSSLYSGRVIFCLDYIIFTLRLIHIFTVSRNL
GPKIIMLQRMLIDVFFFLFLFAVWMVAFGVARQGILRQNEQRWRWIFRSV
IYEPYLAMFGQVPSDVDSTTYDFSHCTFSGNESKPLCVELDEHNLPRFPE
WITIPLVCIYMLSTNILLVNLLVAMFGYTVGIVQENNDQVWKFQRYFLVQ
EYCNRLNIPFPFVVFAYFYMVVKKNETLAWEGVMKENYLVKINTKANDNS
EEMRHRFRQLDSKLNDLKSLLKEIANNIK
Ligand information
Ligand IDA1AIY
InChIInChI=1S/C19H17F6N3O/c1-11(18(20,21)22)27-17(29)28-10-8-12-3-2-9-26-15(12)16(28)13-4-6-14(7-5-13)19(23,24)25/h2-7,9,11,16H,8,10H2,1H3,(H,27,29)/t11-,16+/m0/s1
InChIKeyDDBWYSSPWMXBIY-MEDUHNTESA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)N1CCc2cccnc2[CH]1c3ccc(cc3)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)NC(=O)N1CCc2cccnc2C1c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@@H](C(F)(F)F)NC(=O)N1CCc2cccnc2[C@H]1c3ccc(cc3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)C1c2ncccc2CCN1C(=O)NC(C)C(F)(F)F
CACTVS 3.385C[C@H](NC(=O)N1CCc2cccnc2[C@H]1c3ccc(cc3)C(F)(F)F)C(F)(F)F
FormulaC19 H17 F6 N3 O
Name(8R)-8-[4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-5,8-dihydro-1,7-naphthyridine-7(6H)-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain9b6f 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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PDB9b6f Mechanisms of sensory adaptation and inhibition of the cold and menthol receptor TRPM8.
Resolution3.42 Å
Binding residue
(original residue number in PDB)		W877 L971
Binding residue
(residue number reindexed from 1)		W724 L818
Annotation score1
External links
PDB RCSB:9b6f, PDBe:9b6f, PDBj:9b6f
PDBsum9b6f
PubMed39093967
UniProtQ8R4D5|TRPM8_MOUSE Transient receptor potential cation channel subfamily M member 8 (Gene Name=Trpm8)

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