Structure of PDB 5er8 Chain B Binding Site BS04

Receptor Information
>5er8 Chain B (length=304) Species: 1214568 (Diaporthe amygdali) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFKYSEVVEPSTYYTEGLCEGIDVRKSKFTTLEDRGAIRAHEDWNKHIGP
CREYRGTLGPRFSFISVAVPECIPERLEVISYANEFAFLHDDVTDAGKKR
IQSQLFLEMLAIDPECAKTTMKSWARFVEVGSSRETRFVELAKYIPYRIM
DVGEMFWFGLVTFGLGLHIPDHELELCRELMANAWIAVGLQNDIWSWPKE
RDAATLHGKDHVVNAIWVLMQEHQTDVDGAMQICRKLIVEYVAKYLEVIE
ATKNDESISLDLRKYLDAMLYSISGNVVWSLECPRYNPDVSFNKTQLEWM
RQGL
Ligand information
Ligand IDNRD
InChIInChI=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)
InChIKeyPUUSSSIBPPTKTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN
CACTVS 3.385NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
FormulaC6 H17 N O7 P2
Name(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
ChEMBLCHEMBL55214
DrugBankDB11620
ZINCZINC000001999491
PDB chain5er8 Chain B Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5er8 Structure and Function of Fusicoccadiene Synthase, a Hexameric Bifunctional Diterpene Synthase.
Resolution2.5 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 score1
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
PDBsum5er8
PubMed26734760
UniProtA2PZA5|FC1_PHOAM Fusicoccadiene synthase (Gene Name=PaFS)

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