Structure of PDB 4b0j Chain J Binding Site BS02

Receptor Information
>4b0j Chain J (length=168) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGK
GELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPG
RGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINLVLAIADGTVSVDGRE
IYSAEGLRVGLFTSTDSF
Ligand information
Ligand ID3MQ
InChIInChI=1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2
InChIKeyHUAGDHXVPCSWLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OCc1cc(on1)c2sccc2
OpenEye OEToolkits 1.7.0c1cc(sc1)c2cc(no2)CO
ACDLabs 12.01n2oc(c1sccc1)cc2CO
FormulaC8 H7 N O2 S
Name(5-thiophen-2-ylisoxazol-3-yl)methanol
ChEMBLCHEMBL1230155
DrugBank
ZINCZINC000002506138
PDB chain4b0j Chain J Residue 1172 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b0j Structural Insights Into the Mechanism and Inhibition of the Beta-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase from Pseudomonas Aeruginosa
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F113 F114 G115 Q116
Binding residue
(residue number reindexed from 1)		F112 F113 G114 Q115
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H70 V76 G79 C80 D84
Catalytic site (residue number reindexed from 1) H69 V75 G78 C79 D83
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4b0j, PDBe:4b0j, PDBj:4b0j
PDBsum4b0j
PubMed23174186
UniProtO33877|FABA_PSEAE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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