Structure of PDB 4fs3 Chain A

Receptor sequence

>4fs3A (length=256) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252)

MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEK
LLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANME
DLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGG
EFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKG
VGGFNTILKEIKERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDS
GFHAIK

3D structure

• PDB: 4fs3 Mode of Action, In Vitro Activity, and In Vivo Efficacy of AFN-1252, a Selective Antistaphylococcal FabI Inhibitor.
• Chain: A
• Resolution: 1.8 Å

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).

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	0WD	A	G13 I14 A15 S19 I20 R40 D66 V67 S93 I94 A95 I120 T145 T146 Y147 K164 A190 I193 T195 S197	G13 I14 A15 S19 I20 R40 D66 V67 S93 I94 A95 I120 T145 T146 Y147 K164 A190 I193 T195 S197
BS02	0WE	A	F96 A97 M99 L102 Y147 N156 Y157 S197 V201	F96 A97 M99 L102 Y147 N156 Y157 S197 V201	MOAD: Ki=12.8nM PDBbind-CN: -logKd/Ki=7.85,IC50=14nM

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

External links

• PDB: RCSB:4fs3, PDBe:4fs3, PDBj:4fs3
• PDBsum: 4fs3
• PubMed: 22948878
• UniProt: Q6GI75|FABI_STAAR Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Gene Name=fabI)