Structure of PDB 4bo9 Chain D Binding Site BS01

Receptor Information
>4bo9 Chain D (length=240) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKI
AETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNKDDEWF
DVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAA
KAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQI
PLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID3X3
InChIInChI=1S/C18H14N4O2/c1-2-7-14(8-3-1)22-20-18(19-21-22)16-10-4-5-11-17(16)24-13-15-9-6-12-23-15/h1-12H,13H2
InChIKeySEBHGPQMDPTLAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C(Oc1ccccc1c2nnn(n2)c3ccccc3)c4occc4
ACDLabs 12.01O(c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4
FormulaC18 H14 N4 O2
Name5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE
ChEMBL
DrugBank
ZINCZINC000000386626
PDB chain4bo9 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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PDB4bo9 Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.9 Å
Binding residue
(original residue number in PDB)		V110 N111 L114 G160 G163 F164
Binding residue
(residue number reindexed from 1)		V103 N104 L107 G153 G156 F157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G21 S134 Y147 K151
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
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Biological Process
External links
PDB RCSB:4bo9, PDBe:4bo9, PDBj:4bo9
PDBsum4bo9
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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