Structure of PDB 6rmg Chain A Binding Site BS02

Receptor Information
>6rmg Chain A (length=1026) Species: 5801,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRDYLHRPSYCDAAFALEQISKGKATGRKAPLWLRAKFQRLLFKLGCYIQ
KNCGKFLVVGLLIFGAFAVGLKAANLETNVEELWVEVGGRVSRELNYTRQ
KIGEEAMFNPQLMIQTPKEEGANVLTTEALLQHLDSALQASRVHVYMYNR
QWKLEHLCYKSGELITETGYMDQIIEYLYPCLIITPLDCFWEGAKLQSGT
AYLLGKPPLRWTNFDPLEFLEELKKINYQVDSWEEMLNKAEVGHGYMDRP
CLNPADPDCPATAPNKNSTKPLDMALVLNGGCHGLSRKYMHWQEELIVGG
TVKNSTGKLVSAHALQTMFQLMTPKQMYEHFKGYEYVSHINWNEDKAAAI
LEAWQRTYVEVVHQSVAQNSTQKVLSFTTTTLDDILKSFSDVSVIRVASG
YLLMLAYACLTMLRWDCSKSQGAVGLAGVLLVALSVAAGLGLCSLIGISF
NAATTQVLPFLALGVGVDDVFLLAHAFSETGQNKRIPFEDRTGECLKRTG
ASVALTSISNVTAFFMAALIPIPALRAFSLQAAVVVVFNFAMVLLIFPAI
LSMDLYRREDRRLDIFCCKWTLSSFAEKHYAPFLLKPKAKVVVIFLFLGL
LGVSLYGTTRVRDGLDLTDIVPRETREYDFIAAQFKYFSFYNMYIVTQKA
DYPNIQHLLYDLHRSFSNVKYVMLEENKQLPKMWLHYFRDWLQGLQDAFD
SDWETGKIMPNNYKNGSDDGVLAYKLLVQTGSRDKPIDISQLTKQRLVDA
DGIINPSAFYIYLTAWVSNDPVAYAASQANIRPHRPEWVHDKADYMPETR
LRIPAAEPIEYAQFPFYLNGLRDTSDFVEAIEKVRTICSNYTSLGLSSYP
NGYPFLFWEQYIGLRHWLLLFISVVLACTFLVCAVFLLNPWTAGIIVMVL
ALMTVELFGMMGLIGIKLSAVPVVILIASVGIGVEFTVHVALAFLTAIGD
KNRRAVLALEHMFAPVLDGAVSTLLGVLMLAGSEFDFIVRYFFAVLAILT
ILGVLNGLVLLPVLLSFFGPYPEVSP
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(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)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain6rmg Chain A Residue 1810 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6rmg Structural basis of sterol recognition by human hedgehog receptor PTCH1.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		V437 F495
Binding residue
(residue number reindexed from 1)		V392 F450
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008158 hedgehog receptor activity
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0008218 bioluminescence
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6rmg, PDBe:6rmg, PDBj:6rmg
PDBsum6rmg
PubMed31555730
UniProtQ13635|PTC1_HUMAN Protein patched homolog 1 (Gene Name=PTCH1);
U6GSR1

[Back to BioLiP]