Structure of PDB 7kje Chain A Binding Site BS02

Receptor Information

>7kje Chain A (length=310) Species: 1902 (Streptomyces coelicolor)

VPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPAYTDLMAGYY
LGAPDEVLQAIADYSAWFSVWDDRHDRDIVHGRAGAWRRLRGLLHTALDS
PGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHFHTVIEAYDREFH
NRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCELPDAVRKHPAYRR
AALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHHSLTLEEAIGEVR
RRVEECITEFLAVERDALRFADELADGTVRGKELSGAVRANVGNMRNWFS
SVYWFHHESG

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: 7kje Chain A Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7kje An Aromatic Cluster in the Active Site of epi -Isozizaene Synthase Is an Electrostatic Toggle for Divergent Terpene Cyclization Pathways.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): L72 D99 R194 N240 F332
• Binding residue (residue number reindexed from 1): L45 D72 R167 N213 F305
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F95 S96 D99 D103 R179 R194 F198 N240 S244 K247 E248 G251 F332 H333
• Catalytic site (residue number reindexed from 1): F68 S69 D72 D76 R152 R167 F171 N213 S217 K220 E221 G224 F305 H306
• Enzyme Commision number: 4.2.3.37: epi-isozizaene synthase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0046872 metal ion binding
• GO:0052680 epi-isozizaene synthase activity

External links

• PDB: RCSB:7kje, PDBe:7kje, PDBj:7kje
• PDBsum: 7kje
• PubMed: 33270439
• UniProt: Q9K499|CYC1_STRCO Epi-isozizaene synthase (Gene Name=cyc1)