Structure of PDB 8tqm Chain A Binding Site BS02

Receptor Information
>8tqm Chain A (length=843) Species: 1247190 (Saccharomyces cerevisiae BY4741) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSLLLSKSILTFFEKARLALTIGLAAVLYIIGVPLVWNMFGKLYTMMLDG
SSPYPGDFLKSLIYGYDQSATPELTTRAIFYQLLQNHSFTSLQFIMIVIL
HIALYFQYDMIVREDVFSKMVFHKIGPRINLKLKLLNVIAYFIIAVVFTA
IYLAISYLFPTFIGFGLLKIYFGIFKVILRGLCHLYYLSWISDHLIHDII
YLYNGYTENTMKHSIFIRALPALTTYLTSVSIVCASSNLVSRGYGRENGM
SNPTRRLIFQILFALKCTFKVFTLFFIELAGFPILAGVMLDFSLFCPILA
SNSRMLWVPSICAIWPPFSLFVYWTIGTLYMYWFAKYIGMIRKNIIRPGV
LFFIRSPEDPNIKILHDSLIHPMSIQLSRLCLSMFIYAIFIVLGFGFHTR
IFFPFMLKSNLLSVPEAYKPTSIISWKFNTILLTLYFTKRILESSSYVKP
LLERYWKTIFKLCSRKLRLSSFILGKDTPTERGHIVYRNLFYKYIAAKNA
EWSNQELFTKPKTLEQAEELFGQVRDVHAYFVPDGVLMRVPSSDIVSRNY
VQTMFVPVTKDDKLLKPLDLERIKERNKRAAGEFGYLDEQNTEYDQYYIV
YVPPDFRLRYMTLLGLVWLFASILMLGVTFISQALINFVCSFGFLPVVKL
LLGERNKVYVAWKELSDISYSYLNIYYVCVGSVCLSKIAKDILHFTEGIF
MAIFNSIFDSMLVKYNLMVFIAIMIAVIRTMVSWVVLTDGILACYNYLDE
SLLFVVWIISSMVNFGTGYKSLKLFFRNRNTSKLNFLKTMALELFKQGFL
HMVIYVLPIIILSTRMQDIYFGLLIALESFTFFFQATVLFIQW
Ligand information
Ligand IDERG
InChIInChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKeyDNVPQKQSNYMLRS-APGDWVJJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.341CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C3=CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 10.04OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C
FormulaC28 H44 O
NameERGOSTEROL
ChEMBLCHEMBL1232562
DrugBankDB04038
ZINCZINC000004084618
PDB chain8tqm Chain A Residue 1407 [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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PDB8tqm Substrate-recognition mechanism of the endoplasmic reticulum-associated ubiquitin ligase Doa10
Resolution3.2 Å
Binding residue
(original residue number in PDB)		H213 I497 S584
Binding residue
(residue number reindexed from 1)		H101 I163 S229
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
Gene Ontology
Molecular Function
GO:0004842 ubiquitin-protein transferase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:0061630 ubiquitin protein ligase activity
Biological Process
GO:0016567 protein ubiquitination
GO:0030970 retrograde protein transport, ER to cytosol
GO:0036503 ERAD pathway
Cellular Component
GO:0000837 Doa10p ubiquitin ligase complex
GO:0005634 nucleus
GO:0005635 nuclear envelope
GO:0005637 nuclear inner membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8tqm, PDBe:8tqm, PDBj:8tqm
PDBsum8tqm
PubMed38467638
UniProtP40318|DOA10_YEAST ERAD-associated E3 ubiquitin-protein ligase DOA10 (Gene Name=SSM4)

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