Structure of PDB 3zu5 Chain A Binding Site BS02

Receptor Information
>3zu5 Chain A (length=404) Species: 214092 (Yersinia pestis CO92) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLEMIIKPRVRGFICVTAHPTGCEANVKKQIDYVTTEGPIANGPKRVL
VIGASTGYGLAARITAAFGCGADTLGVFFERPGEEGKPGTSGWYNSAAFH
KFAAQKGLYAKSINGDAFSDEIKQLTIDAIKQDLGQVDQVIYSLASPRRT
HPKTGEVFNSALKPIGNAVNLRGLDTDKEVIKESVLQPATQSEIDSTVAV
MGGEDWQMWIDALLDAGVLAEGAQTTAFTYLGEKITHDIYWNGSIGAAKK
DLDQKVLAIRESLAAHGGGDARVSVLKAVVSQASSAIPMMPLYLSLLFKV
MKEKGTHEGCIEQVYSLYKDSLCGDSPHMDQEGRLRADYKELDPEVQNQV
QQLWDQVTNDNIYQLTDFVGYKSEFLNLFGFGIDGVDYDADVNPDVKIPN
LIQG
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 chain3zu5 Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zu5 Structure of the Yersinia Pestis Fabv Enoyl-Acp Reductase and its Interaction with Two 2-Pyridone Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y225 Y235 A273 M285
Binding residue
(residue number reindexed from 1)		Y230 Y240 A278 M290
Annotation score1
Binding affinityMOAD: Ki=1.5uM
BindingDB: IC50=>1.00e+5nM
Enzymatic activity
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
GO:0051287 NAD binding
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3zu5, PDBe:3zu5, PDBj:3zu5
PDBsum3zu5
PubMed22244758
UniProtQ8Z9U1|FABV_YERPE Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=fabV)

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