Structure of PDB 6mg8 Chain A Binding Site BS03

Receptor Information
>6mg8 Chain A (length=985) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRKAPLWLRAKFQRLLFKLGCYIQKNCGKFLVVGLLIFGAFAVGLKAANL
ETNVEELWVEVGGRVSRELNYTRQKIGEEAMFNPQLMIQTPKEEGANVLT
TEALLQHLDSALQASRVHVYMYNRQWKLEHLCYKSGELITETGYMDQIIE
YLYPCLIITPLDCFWEGAKLQSGTAYLLGKPPLRWTNFDPLEFLEELKKI
NYQVDSWEEMLNKAEVGHGYMDRPCLNPADPDCPATAPNKNSTKPLDVAL
VLNGGCQGLSRKYMHWQEELIVGGTVKNATGKLVSAHALQTMFQLMTPKQ
MYEHFRGYDYVSHINWNEDRAAAILEAWQRTYVEVVHQSVAPNSTQKVLP
FTTTTLDDILKSFSDVSVIRVASGYLLMLAYACLTMLRWDCSKSQGAVGL
AGVLLVALSVAAGLGLCSLIGISFNAATTQVLPFLALGVGVDDVFLLAHA
FSETGQNKRIPFEDRTGECLKRTGASVALTSISNVTAFFMAALIPIPALR
AFSLQAAVVVVFNFAMVLLIFPAILSMDLYRREWTLSSFAEKHYAPFLLK
PKAKVVVILLFLGLLGVSLYGTTRVRDGLDLTDIVPRETREYDFIAAQFK
YFSFYNMYIVTQKADYPNIQHLLYDLHKSFSNVKYVMLEENKQLPQMWLH
YFRDWLQGLQDAFDSDWETGRIMPNNYKNGSDDGVLAYKLLVQTGSRDKP
IDISQLTKQRLVDADGIINPSAFYIYLTAWVSNDPVAYAASQANIRPHRP
EWVHDKADYMPETRLRIPAAEPIEYAQFPFYLNGLRDTSDFVEAIEKVRV
ICNNYTSLGLSSYPNGYPFLFWEQYISLRHWLLLSISVVLACTFLVCAVF
LLNPWTAGIIVMVLALMTVELFGMMGLIGIKLSAVPVVILIASVGIGVEF
TVHVALAFLTAIGDKNHRAMLALEHMFAPVLDGAVSTLLGVLMLAGSEFD
FIVRYFFAVLAILTVLGVLNGLVLLPVLLSFFGPC
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 chain6mg8 Chain A Residue 1403 [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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PDB6mg8 Structural Basis for Cholesterol Transport-like Activity of the Hedgehog Receptor Patched.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		L107 V428 F481 T486
Binding residue
(residue number reindexed from 1)		L50 V371 F424 T429
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:6mg8, PDBe:6mg8, PDBj:6mg8
PDBsum6mg8
PubMed30415841
UniProtQ61115|PTC1_MOUSE Protein patched homolog 1 (Gene Name=Ptch1)

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