Structure of PDB 8w9w Chain B Binding Site BS01

Receptor Information
>8w9w Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLDPEYWKTILSCIYVFIVFGFTSFIMVIVHERVPDMQTYPPLPDIFLDS
VPRIPWAFAMTEVCGMILCYIWLLVLLLHKHRSILLRRLCSLMGTVFLLR
CFTMFVTSLSVPGQHLQCTGKIYGSVWEKLHRAFAIWSGFGMTLTGVHTC
GDYMFSGHTVVLTMLNFFVTEYTPRSWNFLHTLSWVLNLFGIFFILAAHE
HYSIDVFIAFYITTRLFLYYHTLANTRAYQQSRRARIWFPMFSFFECNVN
GTVPNEYCWPFSKP
Ligand information
Ligand IDUJO
InChIInChI=1S/C29H57NO3/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(32)27(26-31)30-29(33)25-23-21-19-16-12-10-8-6-4-2/h22,24,27-28,31-32H,3-21,23,25-26H2,1-2H3,(H,30,33)/b24-22-/t27-,28+/m0/s1
InChIKeyCUYUYRQLXJHPEB-UWJMOZLHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCC/C=C\[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC)O
CACTVS 3.385CCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCC)O
CACTVS 3.385CCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC
FormulaC29 H57 N O3
Name~{N}-[(~{Z},2~{S},3~{R})-1,3-bis(oxidanyl)heptadec-4-en-2-yl]dodecanamide
ChEMBL
DrugBank
ZINC
PDB chain8w9w Chain B Residue 500 [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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PDB8w9w Cryo-EM structure of human sphingomyelin synthase and its mechanistic implications for sphingomyelin synthesis.
Resolution3.74 Å
Binding residue
(original residue number in PDB)		F163 G208 F283 M285 H301
Binding residue
(residue number reindexed from 1)		F20 G65 F140 M142 H158
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.8.-
Gene Ontology
Molecular Function
GO:0016780 phosphotransferase activity, for other substituted phosphate groups

View graph for
Molecular Function
External links
PDB RCSB:8w9w, PDBe:8w9w, PDBj:8w9w
PDBsum8w9w
PubMed38388831
UniProtQ96LT4|SAMD8_HUMAN Sphingomyelin synthase-related protein 1 (Gene Name=SAMD8)

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