Structure of PDB 6axu Chain A Binding Site BS02

Receptor Information

>6axu Chain A (length=340) Species: 100226 (Streptomyces coelicolor A3(2))

AVPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPADKVEEYAD
GLCYTDLMAGYYLGAPDEVLQAIADYSAWFFVWDDRHDRDIVHGRAGAWR
RLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHF
HTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIYTDLLEPSSGCEL
PDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHH
SLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAV
RANVGNMRNWFSSVYWFHHESGRYMVDSWDDRSTPPYVNN

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 6axu Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6axu Substitution of Aromatic Residues with Polar Residues in the Active Site Pocket of epi-Isozizaene Synthase Leads to the Generation of New Cyclic Sesquiterpenes.
• Resolution: 1.822 Å
• Binding residue (original residue number in PDB): D99 R194 N240 S244 K247 E248 R338 Y339
• Binding residue (residue number reindexed from 1): D84 R179 N225 S229 K232 E233 R323 Y324
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): F95 F96 D99 D103 R179 R194 F198 N240 S244 K247 E248 G251 F332 H333 R338
• Catalytic site (residue number reindexed from 1): F80 F81 D84 D88 R164 R179 F183 N225 S229 K232 E233 G236 F317 H318 R323
• 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:6axu, PDBe:6axu, PDBj:6axu
• PDBsum: 6axu
• PubMed: 28967743
• UniProt: Q9K499|CYC1_STRCO Epi-isozizaene synthase (Gene Name=cyc1)