Structure of PDB 5erm Chain A Binding Site BS01

Receptor Information

>5erm Chain A (length=301) Species: 1214568 (Diaporthe amygdali)

EFKYSEVVEPSTYYTEGLCEGIDVRKSKFTTLEDRGAIRAHEDWNKHIGP
CREYRGTLGPRFSFISVAVPECIPERLEVISYANEFAFLHDDVTDGKKRI
QSQLFLEMLAIDPECAKTTMKSWARFVEVGSSTRFVELAKYIPYRIMDVG
EMFWFGLVTFGLGLHIPDHELELCRELMANAWIAVGLQNDIWSWPKERDA
ATLHGKDHVVNAIWVLMQEHQTDVDGAMQICRKLIVEYVAKYLEVIEATK
NDESISLDLRKYLDAMLYSISGNVVWSLECPRYNPDVSFNKTQLEWMRQG
L

Ligand information

• Ligand ID: 210
• InChI: InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
• InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: NCCC(O)([P](O)(O)=O)[P](O)(O)=O
  ACDLabs 10.04: O=P(O)(O)C(O)(CCN)P(=O)(O)O
  OpenEye OEToolkits 1.5.0: C(CN)C(O)(P(=O)(O)O)P(=O)(O)O
• Formula: C3 H11 N O7 P2
• Name: PAMIDRONATE;
  (3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID
• ChEMBL: CHEMBL834
• DrugBank: DB00282
• ZINC: ZINC000003812862
• PDB chain: 5erm Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5erm Structure and Function of Fusicoccadiene Synthase, a Hexameric Bifunctional Diterpene Synthase.
• Resolution: 2.303 Å
• Binding residue (original residue number in PDB): D92 R188 N232 K239 E240 R325 Y326
• Binding residue (residue number reindexed from 1): D91 R145 N189 K196 E197 R282 Y283
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): A69 F89 F165 E194 W319
• Catalytic site (residue number reindexed from 1): A68 F88 F126 E151 W276
• Enzyme Commision number: 2.5.1.29: geranylgeranyl diphosphate synthase.
  4.2.3.43: fusicocca-2,10(14)-diene synthase.

External links

• PDB: RCSB:5erm, PDBe:5erm, PDBj:5erm
• PDBsum: 5erm
• PubMed: 26734760
• UniProt: A2PZA5|FC1_PHOAM Fusicoccadiene synthase (Gene Name=PaFS)