BioLiP

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 ID

0WD

InChI

InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-15(31)16(44-46(33,34)35)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)14(30)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChIKey

ONOVTRNLNDQWGA-NNYOXOHSSA-N

SMILES

Software	SMILES
CACTVS 3.370	NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)OP(=O)(O)O)O)N
CACTVS 3.370	NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)OP(=O)(O)O)O)N

Formula

C21 H30 N7 O17 P3

Name

PDB chain

4fs3 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4fs3 Mode of Action, In Vitro Activity, and In Vivo Efficacy of AFN-1252, a Selective Antistaphylococcal FabI Inhibitor.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	G13 I14 A15 S19 I20 R40 D66 V67 S93 I94 A95 I120 T145 T146 Y147 K164 A190 I193 T195 S197
Binding residue (residue number reindexed from 1)	G13 I14 A15 S19 I20 R40 D66 V67 S93 I94 A95 I120 T145 T146 Y147 K164 A190 I193 T195 S197
Annotation score	4

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).

	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

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)

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Structure of PDB 4fs3 Chain A Binding Site BS01