Structure of PDB 4b8u Chain B Binding Site BS01

Receptor Information
>4b8u Chain B (length=167) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGKG
ELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPGR
GRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINLVLAIADGTVSVDGREI
YSAEGLRVGLFTSTDSF
Ligand information
Ligand IDIBK
InChIInChI=1S/C14H18N2O3S/c1-10(2)7-15-14(17)9-18-8-11-6-12(19-16-11)13-4-3-5-20-13/h3-6,10H,7-9H2,1-2H3,(H,15,17)
InChIKeyUJFGIBAYRIRNOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CNC(=O)COCc1cc(on1)c2sccc2
OpenEye OEToolkits 1.9.2CC(C)CNC(=O)COCc1cc(on1)c2cccs2
ACDLabs 12.01O=C(NCC(C)C)COCc2noc(c1sccc1)c2
FormulaC14 H18 N2 O3 S
NameN-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide
ChEMBL
DrugBank
ZINCZINC000006876532
PDB chain4b8u Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4b8u Structural Insights Into the Mechanism and Inhibition of the Beta-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase from Pseudomonasaeruginosa.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		K112 F113 G115 Q116
Binding residue
(residue number reindexed from 1)		K110 F111 G113 Q114
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H70 V76 G79 C80 D84
Catalytic site (residue number reindexed from 1) H68 V74 G77 C78 D82
Enzyme Commision number 4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
5.3.3.14: trans-2-decenoyl-[acyl-carrier-protein] isomerase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0019171 (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity
GO:0034017 trans-2-decenoyl-acyl-carrier-protein isomerase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0006636 unsaturated fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4b8u, PDBe:4b8u, PDBj:4b8u
PDBsum4b8u
PubMed23174186
UniProtO33877|FABA_PSEAE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

[Back to BioLiP]