Structure of PDB 8k9q Chain A Binding Site BS04

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 IDD39
InChIInChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1
InChIKeyOIWCYIUQAVBPGV-DAQGAKHBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
FormulaC40 H76 N O10 P
Name(2~{S})-2-azanyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
ChEMBL
DrugBank
ZINCZINC000008437535
PDB chain8k9q Chain A Residue 1504 [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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PDB8k9q Structural insights into remodeling of glycosylphosphatidylinositol-anchored proteins by PGAP1
Resolution2.84 Å
Binding residue
(original residue number in PDB)		G229 N230 H326 S327 H443 Q444 P1045
Binding residue
(residue number reindexed from 1)		G91 N92 H188 S189 H305 Q306 P835
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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