Structure of PDB 4q35 Chain A Binding Site BS01

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 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4q35 Structural basis for lipopolysaccharide insertion in the bacterial outer membrane.
Resolution2.393 Å
Binding residue
(original residue number in PDB)		Y112 Q116 V117 L119 T133 Y140 M154 Q156 N160 T163
Binding residue
(residue number reindexed from 1)		Y86 Q90 V91 L93 T107 Y114 M128 Q130 N134 T137
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)

[Back to BioLiP]