Structure of PDB 6n7g Chain D Binding Site BS02

Receptor Information
>6n7g Chain D (length=991) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKAPLWLRAKFQRLLFKLGCYIQKNCGKFLVVGLLIFGAFAVGLKAANLE
TNVEELWVEVGGRVSRELNYTRQKIGEEAMFNPQLMIQTPKEEGANVLTT
EALLQHLDSALQASRVHVYMYNRQWKLEHLCYKSGELITETGYMDQIIEY
LYPCLIITPLDCFWEGAKLQSGTAYLLGKPPLRWTNFDPLEFLEELKKIN
YQVDSWEEMLNKAEVGHGYMDRPCLNPADPDCPATAPNKNSTKPLDMALV
LNGGCHGLSRKYMHWQEELIVGGTVKNSTGKLVSAHALQTMFQLMTPKQM
YEHFKGYEYVSHINWNEDKAAAILEAWQRTYVEVVHQSVAQNSTQKVLSF
TTTTLDDILKSFSDVSVIRVASGYLLMLAYACLTMLRWDCSKSQGAVGLA
GVLLVALSVAAGLGLCSLIGISFNAATTQVLPFLALGVGVDDVFLLAHAF
SETGQNKRIPFEDRTGECLKRTGASVALTSISNVTAFFMAALIPIPALRA
FSLQAAVVVVFNFAMVLLIFPAILSMDLYRREDRKWTLSSFAEKHYAPFL
LKPKAKVVVIFLFLGLLGVSLYGTTRVRDGLDLTDIVPRETREYDFIAAQ
FKYFSFYNMYIVTQKADYPNIQHLLYDLHRSFSNVKYVMLEENKQLPKMW
LHYFRDWLQGLQDAFDSDWETGKIMPNNYKNGSDDGVLAYKLLVQTGSRD
KPIDISQLTKQRLVDADGIINPSAFYIYLTAWVSNDPVAYAASQANIRPH
RPEWVHDKADYMPETRLRIPAAEPIEYAQFPFYLNGLRDTSDFVEAIEKV
RTICSNYTSLGLSSYPNGYPFLFWEQYIGLRHWLLLFISVVLACTFLVCA
VFLLNPWTAGIIVMVLALMTVELFGMMGLIGIKLSAVPVVILIASVGIGV
EFTVHVALAFLTAIGDKNRRAVLALEHMFAPVLDGAVSTLLGVLMLAGSE
FDFIVRYFFAVLAILTILGVLNGLVLLPVLLSFFGPYPEVS
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 chain6n7g Chain D Residue 1809 [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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PDB6n7g Inhibition of tetrameric Patched1 by Sonic Hedgehog through an asymmetric paradigm.
Resolution6.8 Å
Binding residue
(original residue number in PDB)		V125 W129 F434 A498 L777 I780 F1017 F1147 F1152
Binding residue
(residue number reindexed from 1)		V53 W57 F362 A426 L583 I586 F823 F953 F958
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005113 patched binding
GO:0005119 smoothened binding
GO:0005515 protein binding
GO:0008158 hedgehog receptor activity
GO:0008201 heparin binding
GO:0015485 cholesterol binding
GO:0030332 cyclin binding
GO:0044877 protein-containing complex binding
GO:0097108 hedgehog family protein binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0001658 branching involved in ureteric bud morphogenesis
GO:0001701 in utero embryonic development
GO:0001709 cell fate determination
GO:0001841 neural tube formation
GO:0001843 neural tube closure
GO:0003007 heart morphogenesis
GO:0007165 signal transduction
GO:0007224 smoothened signaling pathway
GO:0007286 spermatid development
GO:0007346 regulation of mitotic cell cycle
GO:0007389 pattern specification process
GO:0007420 brain development
GO:0008285 negative regulation of cell population proliferation
GO:0008544 epidermis development
GO:0008589 regulation of smoothened signaling pathway
GO:0009410 response to xenobiotic stimulus
GO:0009612 response to mechanical stimulus
GO:0009887 animal organ morphogenesis
GO:0009953 dorsal/ventral pattern formation
GO:0009957 epidermal cell fate specification
GO:0010157 response to chlorate
GO:0010839 negative regulation of keratinocyte proliferation
GO:0010875 positive regulation of cholesterol efflux
GO:0014070 response to organic cyclic compound
GO:0016485 protein processing
GO:0021522 spinal cord motor neuron differentiation
GO:0021532 neural tube patterning
GO:0021904 dorsal/ventral neural tube patterning
GO:0021997 neural plate axis specification
GO:0030326 embryonic limb morphogenesis
GO:0030850 prostate gland development
GO:0030879 mammary gland development
GO:0032355 response to estradiol
GO:0032526 response to retinoic acid
GO:0032880 regulation of protein localization
GO:0035108 limb morphogenesis
GO:0035137 hindlimb morphogenesis
GO:0040008 regulation of growth
GO:0040015 negative regulation of multicellular organism growth
GO:0042127 regulation of cell population proliferation
GO:0042593 glucose homeostasis
GO:0043433 negative regulation of DNA-binding transcription factor activity
GO:0043616 keratinocyte proliferation
GO:0045606 positive regulation of epidermal cell differentiation
GO:0045668 negative regulation of osteoblast differentiation
GO:0045879 negative regulation of smoothened signaling pathway
GO:0045892 negative regulation of DNA-templated transcription
GO:0045893 positive regulation of DNA-templated transcription
GO:0048568 embryonic organ development
GO:0048745 smooth muscle tissue development
GO:0050673 epithelial cell proliferation
GO:0050680 negative regulation of epithelial cell proliferation
GO:0051782 negative regulation of cell division
GO:0060037 pharyngeal system development
GO:0060603 mammary gland duct morphogenesis
GO:0060644 mammary gland epithelial cell differentiation
GO:0061005 cell differentiation involved in kidney development
GO:0061053 somite development
GO:0071397 cellular response to cholesterol
GO:0071679 commissural neuron axon guidance
GO:0072089 stem cell proliferation
GO:0072203 cell proliferation involved in metanephros development
GO:0072205 metanephric collecting duct development
GO:0072659 protein localization to plasma membrane
GO:0097421 liver regeneration
GO:2000647 negative regulation of stem cell proliferation
Cellular Component
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0005901 caveola
GO:0005929 cilium
GO:0016020 membrane
GO:0030496 midbody
GO:0030666 endocytic vesicle membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0044294 dendritic growth cone
GO:0044295 axonal growth cone
GO:0045177 apical part of cell
GO:0045211 postsynaptic membrane
GO:0048471 perinuclear region of cytoplasm
GO:0060170 ciliary membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6n7g, PDBe:6n7g, PDBj:6n7g
PDBsum6n7g
PubMed31127104
UniProtQ13635|PTC1_HUMAN Protein patched homolog 1 (Gene Name=PTCH1)

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