Structure of PDB 4ld7 Chain B Binding Site BS01

Receptor Information

>4ld7 Chain B (length=397) Species: 36630 (Aspergillus fischeri)

QLPWKVLGKSLGLPTIEQEQYWLNTAPYFNNLLIQCGYDVHQQYQYLAFY
HRHVLPVLGPFIRSSAEANYISGFSAEGYPMELSVNYQASKATVRLGCEP
VGEFAGTSQDPMNQFMTREVLGRLSRLDPTFDLRLFDYFDSQFSLTTSEA
NLAASKLIKQRRQSKVIAFDLKDGAIIPKAYFFLKGKSLASGIPVQDVAF
NAIESIAPKQIESPLRVLRTFVTKLFSKPTVTSDVFILAVDCIVPEKSRI
KLYVADSQLSLATLREFWTLGGSVTDSATMKGLEIAEELWRILQYQLPLV
VNYELSSGSATPKPQLYLPLHGRNDEAMANALTKFWDYLGWKGLAAQYKK
DLYANNPCRNLAETTTVQRWVAFSYTESGGAYLTVYFHAVGGMKGNL

Ligand information

• Ligand ID: PIS
• InChI: InChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1
• InChIKey: HWTUHTNZLQJJEV-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: OP(=O)(O)O[P@](=O)(O)[S-]
  OpenEye OEToolkits 1.5.0: OP(=O)(O)OP(=O)(O)[S-]
  CACTVS 3.341: O[P](O)(=O)O[P@](O)([S-])=O
  CACTVS 3.341: O[P](O)(=O)O[P](O)([S-])=O
  ACDLabs 10.04: [S-]P(=O)(O)OP(=O)(O)O
• Formula: H3 O6 P2 S
• Name: TRIHYDROGEN THIODIPHOSPHATE;
  THIOPYROPHOSPHATE
• DrugBank: DB02423
• PDB chain: 4ld7 Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ld7 Catalytic Mechanism of Stereospecific Formation of cis-Configured Prenylated Pyrroloindoline Diketopiperazines by Indole Prenyltransferases.
• Resolution: 2.83 Å
• Binding residue (original residue number in PDB): R124 K208 Y210 R278 K280 Y282 Q355 Y357 Y422 Y426
• Binding residue (residue number reindexed from 1): R95 K179 Y181 R249 K251 Y253 Q315 Y317 Y382 Y386
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.5.1.-

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:4ld7, PDBe:4ld7, PDBj:4ld7
• PDBsum: 4ld7
• PubMed: 24239009
• UniProt: A1DN10|ANAPT_NEOFI Indole diterpene prenyltransferase anaPT (Gene Name=anaPT)