Structure of PDB 3gp6 Chain A Binding Site BS02

Receptor Information
>3gp6 Chain A (length=155) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNADEWMTTFRENIAQTWQQPEHYDLYIPAITWHARFAYNERPWGGGFGL
SRWDEKGNWHGLYAMAFKDSWNKWEPIAGYGWESTWRPLADENFHLGLGF
TAGVTARDNWNYIPLPVLLPLASVGYGPVTFQMTYIPGTYNNGNVYFAWM
RFQFL
Ligand information
Ligand IDSDS
InChIInChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)
InChIKeyMOTZDAYCYVMXPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCO[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCOS(=O)(=O)O
ACDLabs 10.04O=S(=O)(OCCCCCCCCCCCC)O
FormulaC12 H26 O4 S
NameDODECYL SULFATE
ChEMBLCHEMBL1204779
DrugBankDB03967
ZINCZINC000001532179
PDB chain3gp6 Chain A Residue 164 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gp6 PagP crystallized from SDS/cosolvent reveals the route for phospholipid access to the hydrocarbon ruler.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		I13 A14 W17 F55 Y70
Binding residue
(residue number reindexed from 1)		I14 A15 W18 F48 Y63
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.251: lipid IVA palmitoyltransferase.
Gene Ontology
Molecular Function
GO:0016416 O-palmitoyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0009245 lipid A biosynthetic process
Cellular Component
GO:0009279 cell outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3gp6, PDBe:3gp6, PDBj:3gp6
PDBsum3gp6
PubMed20826347
UniProtP37001|PAGP_ECOLI Lipid A palmitoyltransferase PagP (Gene Name=pagP)

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