Structure of PDB 4cuz Chain B Binding Site BS01

Receptor Information
>4cuz Chain B (length=254) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLL
EQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDL
RGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEF
AVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVG
GFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGF
HAIK
Ligand information
Ligand IDAEW
InChIInChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3
InChIKeyPJADLCYVDLAZCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCC1=CC(=O)N(C=C1)Cc2cccc(c2C)N
ACDLabs 12.01O=C1C=C(C=CN1Cc2c(c(N)ccc2)C)CCCCCC
CACTVS 3.385CCCCCCC1=CC(=O)N(Cc2cccc(N)c2C)C=C1
FormulaC19 H26 N2 O
Name1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one
ChEMBL
DrugBank
ZINCZINC000095921219
PDB chain4cuz Chain B Residue 1257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cuz Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A95 F96 A97 Y147 Y157 M160 S197
Binding residue
(residue number reindexed from 1)		A93 F94 A95 Y145 Y155 M158 S195
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y147 Y157 M160 K164 K199
Catalytic site (residue number reindexed from 1) Y145 Y155 M158 K162 K197
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:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4cuz, PDBe:4cuz, PDBj:4cuz
PDBsum4cuz
PubMed24739388
UniProtA0A0H3JLH9

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