Structure of PDB 6nkm Chain A Binding Site BS02

Receptor Information
>6nkm Chain A (length=257) Species: 70095 (Penicillium fellutanum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDQLHGSRVLVIGGTSGIGFAVCAAALGHGAIVTIVGSNAQKLKDSVARL
KSSFPSTDPDDIVAVRCDLSNSDTVEQDIEKALQLAAGNSKINHIVITAA
DMTAPPPLEDLTVDSVQRPGIIRLVAPLMVAKHLPKYMNKCPQSSLTLTS
GAHCLRPNPGWTVISGYCGAVEAMSRGLAIDLKPLRVNVVAPGAVLTEAV
KDILGDAYDAAVEMAEAKSTVGQTGSPESVAQAYIYLMKDHYASGSVVST
NGGMLLV
Ligand information
Ligand IDZWP
InChIInChI=1S/C21H21N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-9,11,13,23H,1,10,12H2,2-3H3
InChIKeyDUPBTPHDPVCZPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C=C)c1[nH]c2ccccc2c1Cc3c[n+]4C=CCc4c([O-])n3
ACDLabs 12.01c1cccc4c1c(Cc2c[n+]3c(c(n2)[O-])CC=C3)c(C(C)(C)\C=C)n4
OpenEye OEToolkits 2.0.6CC(C)(C=C)c1c(c2ccccc2[nH]1)Cc3c[n+]4c(c(n3)[O-])CC=C4
FormulaC21 H21 N3 O
Name3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate
ChEMBL
DrugBank
ZINC
PDB chain6nkm Chain A Residue 802 [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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PDB6nkm Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase.
Resolution1.896 Å
Binding residue
(original residue number in PDB)		H161 N166 W169 G201 V208
Binding residue
(residue number reindexed from 1)		H153 N158 W161 G193 V200
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.-.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0009820 alkaloid metabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6nkm, PDBe:6nkm, PDBj:6nkm
PDBsum6nkm
PubMed31548667
UniProtL0E2Z4|PHQE_PENFE Short-chain dehydrogenase/reductase phqE (Gene Name=phqE)

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