Structure of PDB 5kd6 Chain B Binding Site BS02

Receptor Information

>5kd6 Chain B (length=399) Species: 33178 (Aspergillus terreus)

GSRPWQILSQALGFPNYDQELWWQNTAETLNRVLEQCDYSVHLQYKYLAF
YHKYILPSLGPFRRPGVEPEYISGLSHGGHPLEISVKIDKSKTICRLGLQ
AIGPLAGTARDPLNSFGDRELLKNLATLLPHVDLRLFDHFNAQVGLDRAQ
CAVATTKLIKESHNIVCTSLDLKDGEVIPKVYFSTIPKGLVTETPLFDLT
FAAIEQMEVYHKDAPLRTALSSLKDFLRPRVPTDASITPPLTGLIGVDCI
DPMLSRLKVYLATFRMDLSLIRDYWTLGGLLTDAGTMKGLEMVETLAKTL
LPFGINYAMKPGTAELAPPQIYFPLLGINDGFIADALVEFFQYMGWEDQA
NRYKDELKAKFPNVDISQTKNVHRWLGVAYSETKGPSMNIYYDVVAGNV

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: 5kd6 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5kd6 Molecular insights into the enzyme promiscuity of an aromatic prenyltransferase.
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): K95 R104 K188 Y190 Q342 Y344 N411 Y413
• Binding residue (residue number reindexed from 1): K87 R96 K180 Y182 Q320 Y322 N389 Y391
• Annotation score: 1

Gene Ontology

Molecular Function

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

Biological Process

• GO:0009820 alkaloid metabolic process

External links

• PDB: RCSB:5kd6, PDBe:5kd6, PDBj:5kd6
• PDBsum: 5kd6
• PubMed: 27992881
• UniProt: A0A1B0UHJ4