Structure of PDB 8k9q Chain A Binding Site BS02

Receptor Information
>8k9q Chain A (length=927) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WRSPWAISVFAFVTSLLGIGLLLAVIHSSVTRQIDPKGCRMSYMRPSYAK
LSDFDTEHTRLASKYSLYLYREQGIDHDVKVRGVPVLFIPGNAGSYKQVR
PIAAEAANYFHDVLQHDEAALRAGVRSLDFFTVDFNEDITAFHGQTLLDQ
AEYLNEAIRYILSLYLDPRVSERDPDLPDPTSVIVLGHSMGGIVARTMLI
MPNYQHNSINTIITMSAPHARPPVSFDGQIVQTYKDINNYWRHAYSQKWA
NDNPLWHVTLVSIAGGGLDTVVPSDYASIESLVPDTHGFTVFTSTIPNVW
TSMDHQAILWCDQFRKVIIRALFDIVDVHRASQTKPRAQRMRVFKKWFLS
GMETVAEKIAPTSDPTTLLIVDDKSDSITAEGERLVLRELGTQGSVRAHL
MPIPPPGSPELKRFTLLTDTKLDKPGENGKLEVMFCSVLACTNVAPDVIT
LPASTRFARFPFSVRKEAEIPPFSYLEYVLDDISEHQFVAVIEKATIPTP
GFVIAEFSDHSNSHHTRHIGLRNLLTFGISLRLPSNRPMMSEVRIPSVKS
SLLAYNLRISALECSGRKDLFAPLVRQYLAEPYESKYFVNARQAAVSLHG
VAPYVPPPMSREPEAEGLAFQLWTDPTCNSSIQVDLTVDVMGSLGKLYMR
YRTVFAAFPLFIVSLVLRKQFQVYDSTGSFITFAEGLDLSLRQSIPVMLI
VLAALTLSTNFHQNDLLIGTQDPFFLFLIPLIGIICVGVCTVVNYIALSL
TRLISVVISFIGFLTVRFGMITTAVLLFLVSTMIPYQLAYLVACLVQLGT
LVRAQRISSELRSPANSNFHNYVHSIFILMLWILPINLPTLVVWMHNLSV
HWHHNVFSIMPFILLVETHTTGQMIPRTCCVLLRHITSILLLSLALYAAV
YGVSYAYTLHQFVNLFAFWLVMVHSTA
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 chain8k9q Chain A Residue 1502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k9q Structural insights into remodeling of glycosylphosphatidylinositol-anchored proteins by PGAP1
Resolution2.84 Å
Binding residue
(original residue number in PDB)		W143 I145 Y931
Binding residue
(residue number reindexed from 1)		W5 I7 Y745
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0050185 phosphatidylinositol deacylase activity
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0006505 GPI anchor metabolic process
GO:0006888 endoplasmic reticulum to Golgi vesicle-mediated transport
GO:0008218 bioluminescence
GO:0015031 protein transport
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8k9q, PDBe:8k9q, PDBj:8k9q
PDBsum8k9q
PubMed38167496
UniProtG0S652

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