Structure of PDB 7bka Chain B Binding Site BS01

Receptor Information
>7bka Chain B (length=170) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGK
GELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPG
RGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDG
REIYSAEGLRVGLFTSTDSF
Ligand information
Ligand ID4JC
InChIInChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
InChIKeyMLTGAVXHWSDGIS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)S(=O)(=O)N
ACDLabs 12.01O=S(N)(=O)c1ccc(cc1)CC
CACTVS 3.385CCc1ccc(cc1)[S](N)(=O)=O
FormulaC8 H11 N O2 S
Name4-ethylbenzenesulfonamide
ChEMBLCHEMBL358263
DrugBank
ZINCZINC000000403990
PDB chain7bka Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bka Crystal structures of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa
Resolution1.88 Å
Binding residue
(original residue number in PDB)		D84 W87 Q88 G103 R104 A105
Binding residue
(residue number reindexed from 1)		D83 W86 Q87 G102 R103 A104
Annotation score1
Enzymatic activity
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:7bka, PDBe:7bka, PDBj:7bka
PDBsum7bka
PubMed
UniProtO33877|FABA_PSEAE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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