Structure of PDB 7bka Chain C Binding Site BS01

Receptor Information
>7bka Chain C (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 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)		H70 F71 P78 G79
Binding residue
(residue number reindexed from 1)		H68 F69 P76 G77
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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