Structure of PDB 4s3g Chain A Binding Site BS01

Receptor Information
>4s3g Chain A (length=301) 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]
DSLSKSPENWMSKLDDGKHLTEINIPGSHDSGSFTLKDPVKSVWAKTQDK
DYLTQMKSGVRFFDIRGRASADNMISVHHGMVYLHHELGKFLDDAKYYLS
AYPNETIVMSMKKDYDSDSKVTKTFEEIFREYYYNNPQYQNLFYTGSNAN
PTLKETKGKIVLFNRMGGTYIKSGYGADTSGIQWADNATFETKINNGSLN
LKVQDEYKDYYDKKVEAVKNLLAKAKTDSNKDNVYVNFLSVASGGSAFNS
TYNYASHINPEIAKTIKANGKARTGWLIVDYAGYTWPGYDDIVSEIIDSN
K
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 chain4s3g Chain A Residue 401 [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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PDB4s3g Fluorinated Aromatic Amino Acids Distinguish Cation-pi Interactions from Membrane Insertion.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H30 R67 R166 D206 Y208
Binding residue
(residue number reindexed from 1)		H29 R66 R165 D205 Y207
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H30 D31 R67 H80 D281
Catalytic site (residue number reindexed from 1) H29 D30 R66 H79 D280
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
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Biological Process
External links
PDB RCSB:4s3g, PDBe:4s3g, PDBj:4s3g
PDBsum4s3g
PubMed26092728
UniProtP45723|PLC_STAAE 1-phosphatidylinositol phosphodiesterase (Gene Name=plc)

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