Structure of PDB 8h1r Chain A Binding Site BS02

Receptor Information
>8h1r Chain A (length=736) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLAGDVVLMQVEGDEANLHQLENRGELVGNVKLRDKGMLVVGDHAQVQL
DNGEAQVDNAEYVIHKAHARGSALYAKRSENAIIMLKDGTYTRCEPSSNA
WTLKGNNVKLNPATGFGTATNATLRVKDFPVFYTPYIYFPIDDRRQSGFL
PPSFSSTSDTGFTLVTPYYFNLAPNYDATLYPRYMAKRGMMLEGEFRYLT
HSSEGIVNAAYLNDKDDHREGFPDYSKDRWLYGLKNTTGLDSRWLAEVDY
TRISDPYYFQDLDTDLGVGSTTYVNQRGTLTYRGDTFTGRLNAQAYQLAT
TTDVTPYDRLPQITFDGFLPYNPGGMQFTYGTEFVRFDRDLDENIYFNDD
GSIRGKRPDASLQGLARATGDRMHLEPGMSLPMTRSWGYVTPTLKYLYTK
YDLDLDSQGKTDLNKRDESFDSNQDRSLPLVKVDSGLYFDRDTTFAGTPF
RQTLEPRAMYLYVPYKDQDSLPVFDTSEPSFSYDSLWRENRFTGKDRIGD
ANQLSLGVTSRFIEENGFERASISAGQIYYFRDRRVQLPGLTEKDLKRLN
LDLDNDSWRSPYAFAGQYRFNRDWRINSDFNWNPNTSRTESGSAIFHYQP
EVDPGKVVNVGYRYRADARRFDSSRGTFRYGNENDIIKQHDFSVIWPLVP
QWSVLARWQYDYNKNRTLEAFGGFEYDSCCWKLRLINRYWLDVDDDAFLV
QSEKADRGIFLQIVLKGLGGIVGEMFLDKGIQGYRQ
Ligand information
Ligand IDPCJ
InChIInChI=1S/C54H105NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(57)55-50(46-56)48-62-49-51(61-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-53(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51,56H,4-49H2,1-3H3,(H,55,57)/t50-,51+/m0/s1
InChIKeyGBQDHEZHWNJSLG-OKPYTHRESA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)NC(CO)CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)N[CH](CO)CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
ACDLabs 10.04O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCCC)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
FormulaC54 H105 N O6 S
Name(2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE
ChEMBL
DrugBank
ZINCZINC000098209296
PDB chain8h1r Chain A Residue 1001 [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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PDB8h1r Lipoprotein sorting to the cell surface via a crosstalk between the Lpt and Lol pathways during outer membrane biogenesis
Resolution2.98 Å
Binding residue
(original residue number in PDB)		F305 I313 Y314 F325 P328 T342 L897
Binding residue
(residue number reindexed from 1)		F129 I137 Y138 F149 P152 T166 L718
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:8h1r, PDBe:8h1r, PDBj:8h1r
PDBsum8h1r
PubMed
UniProtQ9I5U2|LPTD_PSEAE LPS-assembly protein LptD (Gene Name=lptD)

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