Structure of PDB 4nz9 Chain B Binding Site BS01

Receptor Information
>4nz9 Chain B (length=254) Species: 367830 (Staphylococcus aureus subsp. aureus USA300) [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 ID1JT
InChIInChI=1S/C20H22N2O/c1-14-9-15(7-8-20(14)23-2)12-22-13-21-18-10-16-5-3-4-6-17(16)11-19(18)22/h7-11,13H,3-6,12H2,1-2H3
InChIKeyBBFOREFQNPCWBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3c1c(cc2c(c1)CCCC2)n(c3)Cc4ccc(OC)c(c4)C
CACTVS 3.370COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4
FormulaC20 H22 N2 O
Name1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
ChEMBLCHEMBL3398262
DrugBank
ZINCZINC000098207978
PDB chain4nz9 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nz9 To be published
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y147 Y157 S197 I207
Binding residue
(residue number reindexed from 1)		Y145 Y155 S195 I205
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) V24 Y147 Y157 M160 K164 K199
Catalytic site (residue number reindexed from 1) V22 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: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:4nz9, PDBe:4nz9, PDBj:4nz9
PDBsum4nz9
PubMed
UniProtA0A0H2XIJ1

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