Structure of PDB 4i90 Chain A Binding Site BS01

Receptor Information

>4i90 Chain A (length=302) Species: 426430 (Staphylococcus aureus subsp. aureus str. Newman)

DSLSKSPENWMSKLDDGKHLTEINIPGSHDSGSFTLKDPVKSVWAKTQDK
DYLTQMKSGVRFFDIRGRASADNMISVHHGMVYLHHELGKFLDDAKYYLS
AYPNETIVMSMKKDYDSDSKVTKTFEEIFREYYYNNPQYQNLFYTGSNAN
PTLKETKGKIVLFNRMGGTYIKSGYGADTSGIQWADNATFETKINNGSLN
LKVQDEYKDYYDKKVEAVKNLLAKAKTDSNKDNVYVNFLSVASGGSAFNS
TYYYASYINPEIAKTIKANGKARTGWLIVDYAGYTWPGYDDIVSEIIDSN
KL

Ligand information

• Ligand ID: CHT
• InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
• InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: C[N+](C)(C)CCO
  ACDLabs 10.04: OCC[N+](C)(C)C
• Formula: C5 H14 N O
• Name: CHOLINE ION
• ChEMBL: CHEMBL920
• DrugBank: DB00122
• ZINC: ZINC000003079337
• PDB chain: 4i90 Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4i90 The cation-pi box is a specific phosphatidylcholine membrane targeting motif.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): Y212 Y258
• Binding residue (residue number reindexed from 1): Y211 Y257
• Annotation score: 1

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

External links

• PDB: RCSB:4i90, PDBe:4i90, PDBj:4i90
• PDBsum: 4i90
• PubMed: 23576432
• UniProt: P45723|PLC_STAAE 1-phosphatidylinositol phosphodiesterase (Gene Name=plc)