Structure of PDB 5bns Chain A Binding Site BS01

Receptor Information
>5bns Chain A (length=317) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTKIIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNET
VSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGI
KGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTD
RGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNPE
NSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRI
ISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPGQLVL
LEAFGGGFTWGSALVRF
Ligand information
Ligand ID4VM
InChIInChI=1S/C28H27FN4O2/c29-25-6-3-20(18-34)15-24(25)23-5-8-27(31-17-23)33-12-9-21(10-13-33)28(35)32-16-19-4-7-26-22(14-19)2-1-11-30-26/h1-8,11,14-15,17,21,34H,9-10,12-13,16,18H2,(H,32,35)
InChIKeyJBDGRQUVRNHGJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)CNC(=O)C3CCN(CC3)c4ccc(cn4)c5cc(ccc5F)CO
CACTVS 3.385OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4
ACDLabs 12.01c1ccnc5c1cc(CNC(C2CCN(CC2)c4ccc(c3c(F)ccc(c3)CO)cn4)=O)cc5
FormulaC28 H27 F N4 O2
Name1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905130
PDB chain5bns Chain A Residue 401 [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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PDB5bns Antibacterial FabH Inhibitors with Mode of Action Validated in Haemophilus influenzae by in Vitro Resistance Mutation Mapping.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T28 W32 C112 R151 M207 G209 V212 A216 H244 A246 I250 N274
Binding residue
(residue number reindexed from 1)		T28 W32 C112 R151 M207 G209 V212 A216 H244 A246 I250 N274
Annotation score1
Binding affinityMOAD: ic50=0.095uM
PDBbind-CN: -logKd/Ki=7.02,IC50=0.095uM
Enzymatic activity
Enzyme Commision number 2.3.1.180: beta-ketoacyl-[acyl-carrier-protein] synthase III.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016746 acyltransferase activity
GO:0033818 beta-ketoacyl-acyl-carrier-protein synthase III activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0044281 small molecule metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5bns, PDBe:5bns, PDBj:5bns
PDBsum5bns
PubMed27626097
UniProtP0A6R0|FABH_ECOLI Beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

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