Structure of PDB 4bnz Chain A Binding Site BS01

Receptor Information
>4bnz Chain A (length=241) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAET
LKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGRMKDDEW
FDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAA
AKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQ
IPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID8M5
InChIInChI=1S/C16H14N2O/c1-18-11-14(13-9-5-6-10-15(13)18)16(19)17-12-7-3-2-4-8-12/h2-11H,1H3,(H,17,19)
InChIKeyOEZFAXRACDZTJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3
ACDLabs 12.01O=C(c2c1ccccc1n(c2)C)Nc3ccccc3
CACTVS 3.385Cn1cc(C(=O)Nc2ccccc2)c3ccccc13
FormulaC16 H14 N2 O
Name1-methyl-N-phenyl-indole-3-carboxamide
ChEMBLCHEMBL3989267
DrugBank
ZINCZINC000007913991
PDB chain4bnz Chain A Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bnz Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F107 V110 L114 A156 G160 F164
Binding residue
(residue number reindexed from 1)		F101 V104 L108 A150 G154 F158
Annotation score1
Binding affinityMOAD: ic50=0.26uM
PDBbind-CN: -logKd/Ki=6.59,IC50=0.26uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G18 S135 Y148 K152
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:4bnz, PDBe:4bnz, PDBj:4bnz
PDBsum4bnz
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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