Structure of PDB 6ze5 Chain A Binding Site BS03

Receptor Information
>6ze5 Chain A (length=585) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYTFIIAGGGISGLTLADRLTEDPRVTVLVIEAGPLDRGEDGILVPGAFS
PWLYFWPGLVSTPQAGLNNRTVDVITAQVVGGGSTINAMVYLRGDKDDYD
SWGALGNPGWSWNSMLPYFIKSETFTPPSPELAAAGNITWDGSIRGRSGP
VNYSYPNYFFPGSENWWNAANEVGLPPVKDPMAGSKQGVFWIPSAIDART
MTRSHARRNHYDRVSSRPNYHILPSHLVSKILFRGKQAIGVSYIPTSGGN
TTTNVYASKEITLAAGGLGTPKILQLSGIGPRKLLNELGIPVISDLPGVG
QNLQDQPTLTIPYTFTNNVFPNTDSLTTNATYNAEQRALYDSSKQGAYTI
VNSLSTNIGVMSLQRAAPKSYRQIIAAARARSASLSLPPGTDPAVIRGYQ
AQRNAILKQFENPNVGVGTVHWGTGSSALVYHLKPLSRGTVNIRSTNPLD
APEIDYRTGTDPIDAQVYTSLFRKNREIFNAPSMRVLGPSEAAPFGANLT
TDEEIYAVMRELINPSNAHQCCTAAMMPKDMGGVVSSEQKVYGVQGLRVA
DISFWPFQLSGSPMATAYAGAERLADVIKKEHRLA
Ligand information
Ligand ID4AQ
InChIInChI=1S/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3
InChIKeyJMDFJNUSALBEDM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(CCc2c1ccccc1nc2)Cc3cccn3C
OpenEye OEToolkits 1.9.2Cn1cccc1CNCCc2c[nH]c3c2cccc3
CACTVS 3.385Cn1cccc1CNCCc2c[nH]c3ccccc23
FormulaC16 H19 N3
Name2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
ChEMBL
DrugBank
ZINCZINC000002466097
PDB chain6ze5 Chain A Residue 706 [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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PDB6ze5 Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		D621 K625 R628 L629
Binding residue
(residue number reindexed from 1)		D576 K580 R583 L584
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0044550 secondary metabolite biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6ze5, PDBe:6ze5, PDBj:6ze5
PDBsum6ze5
PubMed34076590
UniProtG0SAW6

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