Structure of PDB 7drj Chain A Binding Site BS01

Receptor Information
>7drj Chain A (length=190) Species: 158879 (Staphylococcus aureus subsp. aureus N315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIPNQITVFRVVLIPVFILFALVDFGFGNVSFLGGYEIRIELLISGFIF
ILASLSDFVDGYLARKWNLVTNMGKFLDPLADKLLVASALIVLVQLGLTN
SVVAIIIIAREFAVTGLRLLQIEQGFVSAAGQLGKIKTAVTMVAITWLLL
GDPLATLIGLSLGQILLYIGVIFTILSGIEYFYKGRDVFK
Ligand information
Ligand IDPO9
InChIInChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b18-17-/t37-,38+/m0/s1
InChIKeyWQMDYQSTTXRXLQ-HGWHEPCSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OC[C@@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO[P](O)(O)=O
FormulaC40 H78 O13 P2
Name[(2R)-2-hexadecanoyloxy-3-[oxidanyl-[(2S)-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (Z)-octadec-9-enoate
ChEMBL
DrugBank
ZINCZINC000085590680
PDB chain7drj Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7drj The phosphatidylglycerol phosphate synthase PgsA utilizes a trifurcated amphipathic cavity for catalysis at the membrane-cytosol interface.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D57 D78 P79 D82 K83 R110 R118 K135 K137 T138 T146 W147 L166 Y181
Binding residue
(residue number reindexed from 1)		D57 D78 P79 D82 K83 R110 R118 K135 K137 T138 T146 W147 L166 Y181
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.8.5: CDP-diacylglycerol--glycerol-3-phosphate 1-phosphatidyltransferase.
Gene Ontology
Molecular Function
GO:0008444 CDP-diacylglycerol-glycerol-3-phosphate 3-phosphatidyltransferase activity
GO:0016740 transferase activity
GO:0016780 phosphotransferase activity, for other substituted phosphate groups
Biological Process
GO:0006655 phosphatidylglycerol biosynthetic process
GO:0008654 phospholipid biosynthetic process
GO:0046474 glycerophospholipid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7drj, PDBe:7drj, PDBj:7drj
PDBsum7drj
PubMed34901881
UniProtP63756|PGSA_STAAN CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase (Gene Name=pgsA)

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