Structure of PDB 6mg8 Chain A Binding Site BS01

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 1401 [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)		S192 I206 Y210 L268 V273 S317
Binding residue
(residue number reindexed from 1)		S135 I149 Y153 L211 V216 S260
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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