Structure of PDB 6ze4 Chain A Binding Site BS02

Receptor Information
>6ze4 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 ID479
InChIInChI=1S/C15H16N2O2S/c1-11(12-4-2-8-16-10-12)17-15(19)7-6-13(18)14-5-3-9-20-14/h2-5,8-11H,6-7H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyVFHVMIRVNCDBFW-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1cccnc1)NC(=O)CCC(=O)c2cccs2
CACTVS 3.385C[C@H](NC(=O)CCC(=O)c1sccc1)c2cccnc2
OpenEye OEToolkits 1.9.2C[C@@H](c1cccnc1)NC(=O)CCC(=O)c2cccs2
CACTVS 3.385C[CH](NC(=O)CCC(=O)c1sccc1)c2cccnc2
ACDLabs 12.01O=C(c1sccc1)CCC(=O)NC(c2cccnc2)C
FormulaC15 H16 N2 O2 S
Name4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
ChEMBL
DrugBank
ZINCZINC000009155760
PDB chain6ze4 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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PDB6ze4 Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A133 V135 L399 H466 L474 Y476 N562
Binding residue
(residue number reindexed from 1)		A88 V90 L354 H421 L429 Y431 N517
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6ze4, PDBe:6ze4, PDBj:6ze4
PDBsum6ze4
PubMed34076590
UniProtG0SAW6

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