Structure of PDB 6vya Chain X Binding Site BS01

Receptor Information
>6vya Chain X (length=387) Species: 877550 (Aspergillus sp. MF297-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSPAQALASYHHFPTNDQERWWEETGSLFSRFLEAGQYGLPQQYQFMFFF
MHHLIPALGPYPQKWRSTISRSGLPIEFSLNFQKGSHRLLRIGFEPVSFL
SGSSQDPFNRIPITDLLNRLSKLQLSNFDTPFFQHLLSKFQLSLSEVRQL
QPLKSQAAFGFDFNPDGAILVKGYVFPYLKAKAADVPVGTLIAEAVRTID
VERNQFTHAFGLINDYMQESTGYNEYTFLSCDFVETSEQRLKIYGAHTEV
TWAKIAEMWTLGGRLIEEPEIIAGLARLKQIWSLLQIIASPIIWNYEIHP
GSRFPVPKFYLPVHGENDLHVARALAQFWDSLGWPEHACAYPDTLQQLYP
DQDISQTTRLQSWISYSYTAKRGVYMSVYYHSQSTYL
Ligand information
Ligand IDQRP
InChIInChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1
InChIKeyRYFZBPVMVYTEKZ-KBPBESRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
ACDLabs 12.01O=C1N4C(C(=O)NC1Cc3c2ccccc2nc3)CCC4
OpenEye OEToolkits 1.7.0c1ccc2c(c1)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)N3
CACTVS 3.370O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N4CCC[C@@H]14
CACTVS 3.370O=C1N[CH](Cc2c[nH]c3ccccc23)C(=O)N4CCC[CH]14
FormulaC16 H17 N3 O2
Name(3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;
Brevianamide F;
cyclo-L-Trp-L-Pro
ChEMBLCHEMBL563557
DrugBank
ZINCZINC000001582158
PDB chain6vya Chain X Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6vya Data Science-Driven Analysis of Substrate-Permissive Diketopiperazine Reverse Prenyltransferase NotF: Applications in Protein Engineering and Cascade Biocatalytic Synthesis of (-)-Eurotiumin A.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T99 I100 E108 L193 Y214 Y266 F268
Binding residue
(residue number reindexed from 1)		T68 I69 E77 L153 Y174 Y226 F228
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.109: brevianamide F prenyltransferase (deoxybrevianamide E-forming).
Gene Ontology
Molecular Function
GO:0004659 prenyltransferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0009820 alkaloid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6vya, PDBe:6vya, PDBj:6vya
PDBsum6vya
PubMed36223664
UniProtE0Y3X1|NOTF_ASPSM Deoxybrevianamide E synthase notF (Gene Name=notF)

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