Structure of PDB 4bo6 Chain C Binding Site BS01

Receptor Information
>4bo6 Chain C (length=249) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHSSNLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTA
TSASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIV
VNNAGITRDEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGGAMGN
AGQTNYAAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEA
QREALLGQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
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 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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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)		V110 N111 L114 G160 F164
Binding residue
(residue number reindexed from 1)		V115 N116 L119 G162 F166
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G16 Y154 K158
Catalytic site (residue number reindexed from 1) G30 Y156 K160
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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