Structure of PDB 6os6 Chain A Binding Site BS01

Receptor Information

>6os6 Chain A (length=362) Species: 391037 (Salinispora arenicola CNS-205)

TEELTTVRDACARTLENTARTLHLGASGTEFVAAFRAMTDHWGAARPHDL
PLSDVSPDGSPVEYAVDLGGLAPALQFAMEPLTAGVPARDPLAARAIMPL
LAGRYGADATRWSALADRLLPDDAHGPHVSMYGAEVRAGAPIRFKAWFYL
NVTGPDGAFNLLYSALERMGTTHLWPVVQAHVHRAGEDVPFLLSLDLSDD
PAARVKVYFRHFAADVEEVAAVLKAYPGFEPGEVRAFCKVMMGGRRRFSD
QPAVTCVSLLDAQTFDRTAATLYVPLWTYAEHDGEVRQRVHRTLAAWPEA
LYRYDSVLAGIAHRGLDAGTGIHNYISWQPGRTRPRMKVYLSPEMHDVTP
PPLGVSQQHHLS

Ligand information

• Ligand ID: DST
• InChI: InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
• InChIKey: ZWFWSISPSBLNGO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(=CCSP(=O)(O)OP(=O)(O)O)C
  OpenEye OEToolkits 2.0.7: CC(=CCS[P@@](=O)(O)OP(=O)(O)O)C
  ACDLabs 12.01: OP(O)(=O)OP(O)(=O)SC\C=C(\C)C
  CACTVS 3.385: CC(C)=CCS[P](O)(=O)O[P](O)(O)=O
• Formula: C5 H12 O6 P2 S
• Name: DIMETHYLALLYL S-THIOLODIPHOSPHATE;
  DMASPP;
  DMAPP;
  DMADP;
  Dimethylallyl pyrophosphate;
  dimethylallyl diphosphate;
  isoprenyl pyrophosphate
• PDB chain: 6os6 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6os6 Structural Basis of Tryptophan Reverse N-Prenylation Catalyzed by CymD.
• Resolution: 1.33 Å
• Binding residue (original residue number in PDB): Q77 K146 W148 R205 K207 Y209 Y274 R337 K339 Y341
• Binding residue (residue number reindexed from 1): Q76 K145 W147 R204 K206 Y208 Y273 R336 K338 Y340
• Annotation score: 1
• Binding affinity: MOAD: Kd=1uM

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
• GO:0046872 metal ion binding

Biological Process

• GO:0009820 alkaloid metabolic process

External links

• PDB: RCSB:6os6, PDBe:6os6, PDBj:6os6
• PDBsum: 6os6
• PubMed: 31251043
• UniProt: A8M6W6