Structure of PDB 4qlx Chain A Binding Site BS03

Receptor Information
>4qlx Chain A (length=217) Species: 1590 (Lactiplantibacillus plantarum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSEAVKNLVNNDLADVMFNRHSVRQFDPNVKIGRDELQKMIAEAATAPSA
CNLQSWHFVVVDTPEAKAKFKQAVMKFNYPQVDSASAIVFIAGDTQSHYV
YRDVWNKVYEDGNITKERLDQILGTFLPLYENATPDFLKFDATIDCSVVG
MQLLLVARAHGYDANAFSGIDFEKMIPTLGLDPKRYVPVMGIAIGKAAQE
PLHTTRYDAKTQTDFLA
Ligand information
Ligand IDKTC
InChIInChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)
InChIKeyBGKROBBCCGUUCF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCC(=O)CCCCCCCCC(=O)O
CACTVS 3.385CCCCCCCCC(=O)CCCCCCCCC(O)=O
ACDLabs 12.01O=C(O)CCCCCCCCC(=O)CCCCCCCC
FormulaC18 H34 O3
Name10-oxooctadecanoic acid
ChEMBLCHEMBL1994343
DrugBank
ZINC
PDB chain4qlx Chain B Residue 301 [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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PDB4qlx Structure and reaction mechanism of a novel enone reductase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R24 S168 G169 I170
Binding residue
(residue number reindexed from 1)		R24 S168 G169 I170
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R24 P80 S168
Catalytic site (residue number reindexed from 1) R24 P80 S168
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4qlx, PDBe:4qlx, PDBj:4qlx
PDBsum4qlx
PubMed25702712
UniProtU6C5W9

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