Structure of PDB 4bnt Chain B Binding Site BS01

Receptor Information
>4bnt Chain B (length=230) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETL
KANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAEWFDVVNTN
LNSLYRLSKAVLRGMTKARWGRIINIGSVVNAGQTNYAAAKAGLEGFTRA
LAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEE
IAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand ID36E
InChIInChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
InChIKeyMXFMPTXDHSDMTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)C(F)(F)F
ACDLabs 12.01FC(F)(F)c2nc1ccccc1n2
CACTVS 3.370FC(F)(F)c1[nH]c2ccccc2n1
FormulaC8 H5 F3 N2
Name2-(trifluoromethyl)-1H-benzimidazole
ChEMBLCHEMBL55641
DrugBank
ZINCZINC000000073738
PDB chain4bnt 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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PDB4bnt Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F107 N111 L114
Binding residue
(residue number reindexed from 1)		F94 N98 L101
Annotation score1
Binding affinityMOAD: ic50=137.69uM
PDBbind-CN: -logKd/Ki=3.86,IC50=137.69uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G17 S128 Y137 K141
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:4bnt, PDBe:4bnt, PDBj:4bnt
PDBsum4bnt
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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