Structure of PDB 4b0i Chain A Binding Site BS01

Receptor Information
>4b0i Chain A (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
GELVAELDINPDLWFFACNFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPG
RGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDG
REIYSAEGLRVGLFTSTD
Ligand information
Ligand IDKBP
InChIInChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-13(17)11-14(18)19-10-9-15-12(2)16/h13,17H,3-11H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKeyAKKZYNFGIOAWKB-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCC(CC(=O)SCCNC(=O)C)O
OpenEye OEToolkits 1.7.6CCCCCCC[C@H](CC(=O)SCCNC(=O)C)O
CACTVS 3.370CCCCCCC[C@@H](O)CC(=O)SCCNC(C)=O
ACDLabs 12.01O=C(SCCNC(=O)C)CC(O)CCCCCCC
CACTVS 3.370CCCCCCC[CH](O)CC(=O)SCCNC(C)=O
FormulaC14 H27 N O3 S
NameS-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate;
3-hydroxydecanoyl-N-acetylcysteamine
ChEMBL
DrugBank
ZINC
PDB chain4b0i Chain A Residue 1170 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b0i Structural Insights Into the Mechanism and Inhibition of the Beta-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase from Pseudomonas Aeruginosa
Resolution2.03 Å
Binding residue
(original residue number in PDB)		Q27 L28 D84 W87 Q88 G91 R104 A105
Binding residue
(residue number reindexed from 1)		Q26 L27 D83 W86 Q87 G90 R103 A104
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N70 V76 G79 C80 D84
Catalytic site (residue number reindexed from 1) N69 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:4b0i, PDBe:4b0i, PDBj:4b0i
PDBsum4b0i
PubMed23174186
UniProtO33877|FABA_PSEAE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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