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Structure of PDB 5jwy Chain A Binding Site BS01

Receptor Information

>5jwy Chain A (length=259) Species: 83333 (Escherichia coli K-12)

MRSIARRTAVGAALLLVMPVAVWISGWRWQPGEQSWLLKAAFWVTETVTQ
PWGVITHLILFGWFLWCLRFRIKAAFVLFAILAAAILVGQGVKSWIKDKV
QEPRPFVIWLEKTHHIPVDEFYTLKRAERGNLVKEQLAEEKNIPQYLRSH
WQKETGFAFPSGHTMFAASWALLAVGLLWPRRRTLTIAILLVWATGVMGS
RLLLGMHWPRDLVVATLISWALVAVATWLAQRICGPLTPPAEENREIAQR
EQESLEHHH

Ligand information

• Ligand ID: 46E
• InChI: InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1
• InChIKey: NEZDNQCXEZDCBI-WJOKGBTCSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
  OpenEye OEToolkits 1.9.2: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
  CACTVS 3.385: CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
  ACDLabs 12.01: O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCC
  CACTVS 3.385: CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
• Formula: C33 H66 N O8 P
• Name: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate
• ZINC: ZINC000032793028
• PDB chain: 5jwy Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jwy Structural Insight into Substrate Selection and Catalysis of Lipid Phosphate Phosphatase PgpB in the Cell Membrane.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): Q50 V88 K93 P160 F166 S169 W170
• Binding residue (residue number reindexed from 1): Q50 V88 K93 P160 F166 S169 W170
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.3.27: phosphatidylglycerophosphatase.
  3.1.3.4: phosphatidate phosphatase.
  3.6.1.27: undecaprenyl-diphosphate phosphatase.
  3.6.1.75: diacylglycerol diphosphate phosphatase.

Gene Ontology

Molecular Function

• GO:0000810 diacylglycerol diphosphate phosphatase activity
• GO:0008195 phosphatidate phosphatase activity
• GO:0008962 phosphatidylglycerophosphatase activity
• GO:0016787 hydrolase activity
• GO:0050380 undecaprenyl-diphosphatase activity

Biological Process

• GO:0006655 phosphatidylglycerol biosynthetic process
• GO:0009252 peptidoglycan biosynthetic process
• GO:0009395 phospholipid catabolic process
• GO:0046474 glycerophospholipid biosynthetic process

Cellular Component

• GO:0005886 plasma membrane
• GO:0009279 cell outer membrane

External links

• PDB: RCSB:5jwy, PDBe:5jwy, PDBj:5jwy
• PDBsum: 5jwy
• PubMed: 27405756
• UniProt: P0A924|PGPB_ECOLI Phosphatidylglycerophosphatase B (Gene Name=pgpB)

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