Structure of PDB 4q35 Chain A Binding Site BS04

Receptor Information
>4q35 Chain A (length=758) Species: 623 (Shigella flexneri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLASQCMLGVPSYDRPLVQGDTNDLPVTINADHAKGDYPDDAVFTGSVD
IMQGNSRLQADEVQLHQKEAPGQPVRTVDALGNVHYDDNQVILKGPKGWA
NLNTKDTNVWEGDYQMVGRQGRGKADLMKQRGENRYTILDNGSFTSCLPG
SDTWSVVGSEIIHDREEQVAEIWNARFKVGPVPIFYSPYLQLPVGDKRRS
GFLIPNAKYTTTNYFEFYLPYYWNIAPNMDATITPHYMHRRGNIMWENEF
RYLSQAGAGLMELDYLPSDKVYEDEHPNDDSSRRWLFYWNHSGVMDQVWR
FNVDYTKVSDPSYFNDFDNKYGSSTDGYATQKFSVGYAVQNFNATVSTKQ
FQVFSEQNTSSYSAEPQLDVNYYQNDVGPFDTRIYGQAVHFVNTRDDMPE
ATRVHLEPTINLPLSNNWGSINTEAKFLATHYQQTNLDWYNSRNTTKLDE
SVNRVMPQFKVDGKMVFERDMEMLAPGYTQTLEPRAQYLYVPYRDQSDIY
NYDSSLLQSDYSGLFRDRTYGGLDRIASANQVTTGVTSRIYDDAAVERFN
ISVGQIYYFTESRTGDDNITWENDDKTGSLVWAGDTYWRISERWGLRGGI
QYDTRLDNVATSNSSIEYRRDEDRLVQLNYHYASPEYIQATLPKYYSTAE
QYKNGISQVGAVASRPIADRWSIVGAYYYDTNANKQADSMLGVQYSSCCY
AIRVGYERKLNGWDNDKQHAVYDNAIGFNIELRGLSSNYGLGTQEMLRSN
ILPYQNTL
Ligand information
Ligand IDC8E
InChIInChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain4q35 Chain A Residue 2011 [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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PDB4q35 Structural basis for lipopolysaccharide insertion in the bacterial outer membrane.
Resolution2.393 Å
Binding residue
(original residue number in PDB)		S280 Q281 H317 V329
Binding residue
(residue number reindexed from 1)		S254 Q255 H291 V303
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0015920 lipopolysaccharide transport
GO:0043165 Gram-negative-bacterium-type cell outer membrane assembly
GO:0061024 membrane organization
Cellular Component
GO:0009279 cell outer membrane
GO:0019867 outer membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4q35, PDBe:4q35, PDBj:4q35
PDBsum4q35
PubMed24990751
UniProtQ83SQ0|LPTD_SHIFL LPS-assembly protein LptD (Gene Name=lptD)

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