Structure of PDB 6wkd Chain A Binding Site BS02

Receptor Information

>6wkd Chain A (length=280) Species: 1931 (Streptomyces sp.)

IPLPGRQSPDHARAEAEQLAWPRSLGLIRSDAAAERHLRGGYADLASRFY
PHATGADLDLGVDLMSWFFLFDDLFDGPRGENPEDTKQLTDQVAAALDGP
LPDTAPPIAHGFADIWRRTCEGMTPAWCARSARHWRNYFDGYVDEAESRF
AAQYLAMRRHTIGVQPTVDLAERAGRFEVPHRVFDSAVMSAMLQIAVDVN
LLLNDIASLNMVMIRSVSHMQNEVRARLEQYLLLESCLPKVGEIYQLDTA
EREALERYRTDAVRTVIRGSYDWHRSSGRY

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: 6wkd Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6wkd Mechanism Underlying Anti-Markovnikov Addition in the Reaction of Pentalenene Synthase.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D80 D84
• Binding residue (residue number reindexed from 1): D72 D76
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F76 F77 I177 R314
• Catalytic site (residue number reindexed from 1): F68 F69 I162 R279
• Enzyme Commision number: 4.2.3.7: pentalenene synthase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0046872 metal ion binding
• GO:0050467 pentalenene synthase activity

Biological Process

• GO:0017000 antibiotic biosynthetic process

External links

• PDB: RCSB:6wkd, PDBe:6wkd, PDBj:6wkd
• PDBsum: 6wkd
• PubMed: 32786410
• UniProt: Q55012|PENA_STREX Pentalenene synthase (Gene Name=penA)