Structure of PDB 5er8 Chain B Binding Site BS04

Receptor Information

>5er8 Chain B (length=304) Species: 1214568 (Diaporthe amygdali)

EFKYSEVVEPSTYYTEGLCEGIDVRKSKFTTLEDRGAIRAHEDWNKHIGP
CREYRGTLGPRFSFISVAVPECIPERLEVISYANEFAFLHDDVTDAGKKR
IQSQLFLEMLAIDPECAKTTMKSWARFVEVGSSRETRFVELAKYIPYRIM
DVGEMFWFGLVTFGLGLHIPDHELELCRELMANAWIAVGLQNDIWSWPKE
RDAATLHGKDHVVNAIWVLMQEHQTDVDGAMQICRKLIVEYVAKYLEVIE
ATKNDESISLDLRKYLDAMLYSISGNVVWSLECPRYNPDVSFNKTQLEWM
RQGL

Ligand information

• Ligand ID: NRD
• InChI: InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
• InChIKey: PUUSSSIBPPTKTP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN
  CACTVS 3.385: NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
• Formula: C6 H17 N O7 P2
• Name: (6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
• ChEMBL: CHEMBL55214
• DrugBank: DB11620
• ZINC: ZINC000001999491
• PDB chain: 5er8 Chain B Residue 704

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5er8 Structure and Function of Fusicoccadiene Synthase, a Hexameric Bifunctional Diterpene Synthase.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): D92 R188 V192 W225 N232 S236 K239 E240 R325 Y326
• Binding residue (residue number reindexed from 1): D91 R148 V152 W185 N192 S196 K199 E200 R285 Y286
• 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 F127 E154 W279
• Enzyme Commision number: 2.5.1.29: geranylgeranyl diphosphate synthase.
  4.2.3.43: fusicocca-2,10(14)-diene synthase.

External links

• PDB: RCSB:5er8, PDBe:5er8, PDBj:5er8
• PDBsum: 5er8
• PubMed: 26734760
• UniProt: A2PZA5|FC1_PHOAM Fusicoccadiene synthase (Gene Name=PaFS)