Structure of PDB 6yur Chain E Binding Site BS02

Receptor Information
>6yur Chain E (length=256) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEK
LLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANME
DLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGG
EFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKG
VGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDS
GFHAIK
Ligand information
Ligand IDF9T
InChIInChI=1S/C23H25NO4/c1-2-3-4-5-7-17-10-15-21(20(25)16-17)27-18-11-13-19(14-12-18)28-23-9-6-8-22(26)24-23/h6,8-16,25H,2-5,7H2,1H3,(H,24,26)
InChIKeyRNLVXOQANIRULJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)Oc3cccc(n3)O
CACTVS 3.385CCCCCCc1ccc(Oc2ccc(Oc3cccc(O)n3)cc2)c(O)c1
FormulaC23 H25 N O4
Name6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol
ChEMBL
DrugBank
ZINC
PDB chain6yur Chain E Residue 302 [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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PDB6yur A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		F96 A97 M99 L102 Y147 Y157 M160 S197 A198 V201 I207
Binding residue
(residue number reindexed from 1)		F96 A97 M99 L102 Y147 Y157 M160 S197 A198 V201 I207
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y157 K164
Catalytic site (residue number reindexed from 1) Y157 K164
Enzyme Commision number 1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0050661 NADP binding
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6yur, PDBe:6yur, PDBj:6yur
PDBsum6yur
PubMed33710875
UniProtQ2FZQ3|FABI_STAA8 Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Gene Name=fabI)

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