Structure of PDB 7v6y Chain A Binding Site BS01

Receptor Information
>7v6y Chain A (length=990) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAPLWLRAKFQRLLFKLGCYIQKNCGKFLVVGLLIFGAFAVGLKAANLET
NVEELWVEVGGRVSRELNYTRQKIGEEAMFNPQLMIQTPKEEGANVLTTE
ALLQHLDSALQASRVHVYMYNRQWKLEHLCYKSGELYMDQIIEYLYPCLI
ITPLDCFWEGAKLQSGTAYLLGKPPLRWTNFDPLEFLEELKKINYQVDSW
EEMLNKAEVGHGYMDRPCLNPADPDCPATAPNKNSTKPLDVALVLNGGCQ
GLSRKYMHWQEELIVGGTVKNATGKLVSAHALQTMFQLMTPKQMYEHFRG
YDYVSHINWNEDRAAAILEAWQRTYVEVVHQSVAPNSTQKVLPFTTTTLD
DILKSFSDVSVIRVASGYLLMLAYACLTMLRWDCSKSQGAVGLAGVLLVA
LSVAAGLGLCSLIGISFNAATTQVLPFLALGVGVDDVFLLAHAFSETGQN
KRIPFEDRTGECLKRTGASVALTSISNVTAFFMAALIPIPALRAFSLQAA
VVVVFNFAMVLLIFPAILSMDLYRREDRRLDIFCCFTKWTLSSFAEKHYA
PFLLKPKAKVVVILLFLGLLGVSLYGTTRVRDGLDLTDIVPRETREYDFI
AAQFKYFSFYNMYIVTQKADYPNIQHLLYDLHKSFSNVKYVMLEENKQLP
QMWLHYFRDWLQGLQDAFDSDWETGRIMPNNYKNGSDDGVLAYKLLVQTG
SRDKPIDISQLTKQRLVDADGIINPSAFYIYLTAWVSNDPVAYAASQANI
RPHRPEWVHDKADYMPETRLRIPAAEPIEYAQFPFYLNGLRDTSDFVEAI
EKVRVICNNYTSLGLSSYPNGYPFLFWEQYISLRHWLLLSISVVLACTFL
VCAVFLLNPWTAGIIVMVLALMTVELFGMMGLIGIKLSAVPVVILIASVG
IGVEFTVHVALAFLTAIGDKNHRAMLALEHMFAPVLDGAVSTLLGVLMLA
GSEFDFIVRYFFAVLAILTVLGVLNGLVLLPVLLSFFGPC
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain7v6y Chain A 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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PDB7v6y Cryo-EM study of patched in lipid nanodisc suggests a structural basis for its clustering in caveolae.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		S192 L195 P211 V273 M321
Binding residue
(residue number reindexed from 1)		S133 L136 P147 V209 M257
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008158 hedgehog receptor activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7v6y, PDBe:7v6y, PDBj:7v6y
PDBsum7v6y
PubMed34174188
UniProtQ61115|PTC1_MOUSE Protein patched homolog 1 (Gene Name=Ptch1)

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