Structure of PDB 3p2h Chain A Binding Site BS02

Receptor Information

>3p2h Chain A (length=184) Species: 337 (Burkholderia glumae)

MQTFVHEAGRLPAHIAAELGSYRYRVFVEQLGWQLPSEDEKMERDQYDRD
DTVYVLGRDANGEICGCARLLPTTRPYLLQEVFPHLLADEAPRSAHVWEL
SRFAATAWSVRPMLAAAVECAARRGARQLIGVTFCSMERMFRRIGVHAHR
AGAPVSIDGRMVVACWIDIDAQTLAALDLDPALC

Ligand information

• Ligand ID: NOO
• InChI: InChI=1S/C14H23NO2/c1-2-3-4-5-6-10-14(17)15-12-8-7-9-13(16)11-12/h11H,2-10H2,1H3,(H,15,17)
• InChIKey: USNFUKCPLYEHLS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C1C=C(NC(=O)CCCCCCC)CCC1
  CACTVS 3.370
  OpenEye OEToolkits 1.7.0: CCCCCCCC(=O)NC1=CC(=O)CCC1
• Formula: C14 H23 N O2
• Name: N-(3-oxocyclohex-1-en-1-yl)octanamide
• ZINC: ZINC000066157186
• PDB chain: 3p2h Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3p2h Small-molecule inhibitor binding to an N-acyl-homoserine lactone synthase
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): F27 L31 L102 R104 F105 I142 G143 V144 T145 F146 M149
• Binding residue (residue number reindexed from 1): F27 L31 L100 R102 F103 I130 G131 V132 T133 F134 M137
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.44,Kd=3.6uM

Enzymatic activity

• Enzyme Commision number: 2.3.1.184: acyl-homoserine-lactone synthase.

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0061579 N-acyl homoserine lactone synthase activity

Biological Process

• GO:0007165 signal transduction
• GO:0009372 quorum sensing

External links

• PDB: RCSB:3p2h, PDBe:3p2h, PDBj:3p2h
• PDBsum: 3p2h
• PubMed: 21730159
• UniProt: Q4VSJ8