Structure of PDB 7w5i Chain B Binding Site BS02

Receptor Information

>7w5i Chain B (length=339) Species: 63577 (Trichoderma atroviride)

LSGERREIIRRALNKKILVPNILELMPAWPSEFQPNIDEVNVEIDEWLKT
VNVAKEKKLKHRARGNYTLLAGIYYPHCRKEKMLALSQFLYWIFFWDDEI
DREGTILCCAETNKCINDCLGPEPNYTPPPGSRGTVEMLYPILRDLRAGL
SPVSTMRLKQELHDYVNGVKNQHLPNPWDHFQMRVDDVGVIPSITQNEYA
MDFTLPDWIRRHEAMEEIVLQCTKLTILLNEILSLQKEFRVSQLENLCLL
FMNTYDMSIEQSIHKVLGLLKDHYKICIEAEARLPWSTTDEKLNNNIREY
IRGCQRLATGTACWSYNCERYFKLSQLNDQQELLLDLSR

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 7w5i Chain B Residue 408

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7w5i Structural insights into the cyclization of unusual brasilane-type sesquiterpenes.
• Resolution: 2.13 Å
• Binding residue (original residue number in PDB): N276 S280 E284
• Binding residue (residue number reindexed from 1): N230 S234 E238
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.3.-
  4.2.3.104: alpha-humulene synthase.
  4.2.3.137: (E)-2-epi-beta-caryophyllene synthase.
  4.2.3.157: (+)-isoafricanol synthase.
  4.2.3.182: pristinol synthase.
  4.2.3.57: (-)-beta-caryophyllene synthase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0046872 metal ion binding
• GO:0080016 (-)-E-beta-caryophyllene synthase activity
• GO:0080017 alpha-humulene synthase activity

External links

• PDB: RCSB:7w5i, PDBe:7w5i, PDBj:7w5i
• PDBsum: 7w5i
• PubMed: 35504416
• UniProt: A0A5S9I252|TATC6_HYPAT Terpene cyclase 6 (Gene Name=tatc6)