Structure of PDB 4bny Chain A Binding Site BS01

Receptor Information
>4bny Chain A (length=239) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETL
KANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNARMKDDEWFD
VVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAK
AGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIP
LGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID36I
InChIInChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2
InChIKeyRBDRSWPTRGNKIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(c3sccc3nc1c2ccccc2)N4CCOCC4
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4
CACTVS 3.370C1CN(CCO1)c2nc(nc3ccsc23)c4ccccc4
FormulaC16 H15 N3 O S
Name4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine
ChEMBLCHEMBL3989108
DrugBank
ZINCZINC000001399281
PDB chain4bny Chain B Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bny Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W106 L114 A156 G163 F164
Binding residue
(residue number reindexed from 1)		W98 L106 A148 G155 F156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,Ki=0.08uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G17 S133 Y146 K150
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bny, PDBe:4bny, PDBj:4bny
PDBsum4bny
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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