Structure of PDB 4bo9 Chain A Binding Site BS01

Receptor Information
>4bo9 Chain A (length=235) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAET
LKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAEWFDVVNT
NLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAAKAGLE
GFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRL
GQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
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 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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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)		V98 N99 L102 G148 G151 F152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.51,IC50=0.31uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G18 S129 Y142 K146
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
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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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