Structure of PDB 4bo4 Chain C Binding Site BS01

Receptor Information
>4bo4 Chain C (length=255) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHSSNLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTAT
SASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVV
NNAGITRDNLLVRMKDDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRII
NIGSVVGGNAGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDT
DMTREAQREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNG
GMYMS
Ligand information
Ligand ID36G
InChIInChI=1S/C17H18N2O2/c1-21-16-11-5-3-9-14(16)18-17(20)19-12-6-8-13-7-2-4-10-15(13)19/h2-5,7,9-11H,6,8,12H2,1H3,(H,18,20)
InChIKeyVGJHYDGTJKYGLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1OC)N3c2ccccc2CCC3
CACTVS 3.385COc1ccccc1NC(=O)N2CCCc3ccccc23
OpenEye OEToolkits 1.9.2COc1ccccc1NC(=O)N2CCCc3c2cccc3
FormulaC17 H18 N2 O2
NameN-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000000318945
PDB chain4bo4 Chain C Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bo4 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V110 L114 G160 G163 F164
Binding residue
(residue number reindexed from 1)		V123 L127 G171 G174 F175
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G29 S154 Y165 K169
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bo4, PDBe:4bo4, PDBj:4bo4
PDBsum4bo4
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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