Structure of PDB 4fs3 Chain A Binding Site BS02

Receptor Information
>4fs3 Chain A (length=256) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEK
LLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANME
DLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGG
EFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKG
VGGFNTILKEIKERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDS
GFHAIK
Ligand information
Ligand ID0WE
InChIInChI=1S/C22H23N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,26)
InChIKeyWDNCPCMRTFYNIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2ccccc2oc1CN(C)C(=O)CCc3cc4c(nc3)NC(=O)CC4
ACDLabs 12.01O=C2Nc1ncc(cc1CC2)CCC(=O)N(C)Cc4oc3ccccc3c4C
CACTVS 3.370CN(Cc1oc2ccccc2c1C)C(=O)CCc3cnc4NC(=O)CCc4c3
FormulaC22 H23 N3 O3
NameN-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
ChEMBL
DrugBank
ZINCZINC000095921071
PDB chain4fs3 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fs3 Mode of Action, In Vitro Activity, and In Vivo Efficacy of AFN-1252, a Selective Antistaphylococcal FabI Inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F96 A97 M99 L102 Y147 N156 Y157 S197 V201
Binding residue
(residue number reindexed from 1)		F96 A97 M99 L102 Y147 N156 Y157 S197 V201
Annotation score1
Binding affinityMOAD: Ki=12.8nM
PDBbind-CN: -logKd/Ki=7.85,IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y147 Y157 M160 K164 K199
Catalytic site (residue number reindexed from 1) Y147 Y157 M160 K164 K199
Enzyme Commision number 1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4fs3, PDBe:4fs3, PDBj:4fs3
PDBsum4fs3
PubMed22948878
UniProtQ6GI75|FABI_STAAR Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Gene Name=fabI)

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