Structure of PDB 3v16 Chain A Binding Site BS01

Receptor Information
>3v16 Chain A (length=303) 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
STYNYASHINPEIAKTIKANGKARTGWLIVDYAGYTWPGYDDIVSEIIDS
NKL
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 chain3v16 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v16 Structure of the S. aureus PI-Specific Phospholipase C Reveals Modulation of Active Site Access by a Titratable PI-Cation Latched Loop
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R67 R166 D206 Y208
Binding residue
(residue number reindexed from 1)		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

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Molecular Function
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Biological Process
External links
PDB RCSB:3v16, PDBe:3v16, PDBj:3v16
PDBsum3v16
PubMed22390775
UniProtP45723|PLC_STAAE 1-phosphatidylinositol phosphodiesterase (Gene Name=plc)

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