Structure of PDB 4i9t Chain A Binding Site BS01

Receptor Information
>4i9t Chain A (length=305) Species: 426430 (Staphylococcus aureus subsp. aureus str. Newman) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDSLSKSPENWMSKLDDGKHLTEINIPGSHDSGSFTLKDPVKSVWAKTQD
KDYLTQMKSGVRFFDIRGRASADNMISVHHGMVYLHHELGKFLDDAKYYL
SAYPNETIVMSMKKDYDSDSKVTKTFEEIFREYYYNNPQYQNLFYTGSNA
NPTLKETKGKIVLFNRMGGTYIKSGYGADTSGIQWADNATFETKINNGSL
NLKVQDEYKDYYDKKVEAVKNLLAKAKTDSNKDNVYVNFLSVASGGSAFN
STYNYASYINPEIAKTIKANGKARTGWLIVDYAGYTWPGYDDIVSEIIDS
NKLEH
Ligand information
Ligand IDINS
InChIInChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKeyCDAISMWEOUEBRE-GPIVLXJGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(O)C(O)C(O)C1O
CACTVS 3.341O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
FormulaC6 H12 O6
Name1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE;
MYO-INOSITOL
ChEMBLCHEMBL1222251
DrugBankDB13178
ZINCZINC000100018867
PDB chain4i9t Chain A Residue 502 [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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PDB4i9t The cation-pi box is a specific phosphatidylcholine membrane targeting motif.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H30 R67 R166 D206 Y208
Binding residue
(residue number reindexed from 1)		H30 R67 R166 D206 Y208
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H30 D31 R67 H80 D281
Catalytic site (residue number reindexed from 1) H30 D31 R67 H80 D281
Enzyme Commision number 4.6.1.13: phosphatidylinositol diacylglycerol-lyase.
Gene Ontology
Molecular Function
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0006629 lipid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4i9t, PDBe:4i9t, PDBj:4i9t
PDBsum4i9t
PubMed23576432
UniProtP45723|PLC_STAAE 1-phosphatidylinositol phosphodiesterase (Gene Name=plc)

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