Structure of PDB 8exr Chain A Binding Site BS02

Receptor Information
>8exr Chain A (length=241) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAKLLIMSIVSFCFIFLLLLFFRYILKRYFNYMLNYKVWYLTLLAGLIPF
IPIKFNWDSIDNICTVIWIVLVIILSFKFLKALLYLKYLKKQSLYLNENE
KNKIDTILFNHQYKKNIVIRKAETIQSPITFWYGKYIILIPSSYFKSVID
KRLKYIILHEYAHAKNRDTLHLIIFNIFSIIMSYNPLVHIVKRKIIHDNE
VEADRFVLNNINKNEFKTYAESIMDSVLNVPFFNKNILSHS
Ligand information
Ligand IDP6L
InChIInChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h18,20,22,24,37-38,41-42H,3-17,19,21,23,25-36H2,1-2H3,(H,45,46)/b20-18+,24-22-/t37-,38+/m1/s1
InChIKeyWLVNRDXLPAAELE-GDRYEXQRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC=CCCCCCCCCC
CACTVS 3.341CCCCCCCCC/C=C/CCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OC[C@H](O)CO)OC(=O)CCCC\C=C/CCCCCCCCC
ACDLabs 10.04O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCC/C=C/CCCCCCCCC)CCCC\C=C/CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCC=CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC=CCCCCCCCCC
CACTVS 3.341CCCCCCCCCC=CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC=CCCCCCCCCC
FormulaC40 H75 O10 P
Name(2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE
ChEMBL
DrugBank
ZINCZINC000098209291
PDB chain8exr Chain A Residue 702 [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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PDB8exr Structural basis of broad-spectrum beta-lactam resistance in Staphylococcus aureus.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		R235 K236
Binding residue
(residue number reindexed from 1)		R193 K194
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
Biological Process
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8exr, PDBe:8exr, PDBj:8exr
PDBsum8exr
PubMed36599987
UniProtP18357|BLAR_STAAU Regulatory protein BlaR1 (Gene Name=blaR1)

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