Structure of PDB 4bo6 Chain A Binding Site BS01

Receptor Information
>4bo6 Chain A (length=233) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAET
LKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGEWFDVVN
TNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAAGQTNYAAAKAGLEGF
TRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQ
AEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID36P
InChIInChI=1S/C16H12N2OS2/c19-16(18-7-5-11-3-1-2-4-14(11)18)13-10-21-15(17-13)12-6-8-20-9-12/h1-4,6,8-10H,5,7H2
InChIKeyIJYXCHGILIEIHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4
CACTVS 3.385O=C(N1CCc2ccccc12)c3csc(n3)c4cscc4
ACDLabs 12.01O=C(c1nc(sc1)c2cscc2)N4c3ccccc3CC4
FormulaC16 H12 N2 O S2
Name2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
ChEMBL
DrugBank
ZINCZINC000008429509
PDB chain4bo6 Chain A Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bo6 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F107 V110 N111 L114 G163 F164
Binding residue
(residue number reindexed from 1)		F96 V99 N100 L103 G149 F150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.74,IC50=0.18uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G18 S130 Y140 K144
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:4bo6, PDBe:4bo6, PDBj:4bo6
PDBsum4bo6
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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