Structure of PDB 4b0c Chain A Binding Site BS01

Receptor Information
>4b0c Chain A (length=168) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGK
GELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPG
RGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDG
REIYSAEGLRVGLFTSTF
Ligand information
Ligand IDC9H
InChIInChI=1S/C7H13N3S/c1-2-3-4-5-11-7-8-6-9-10-7/h6H,2-5H2,1H3,(H,8,9,10)
InChIKeyYDSWCAZMHZEBFW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCCCCSc1[nH]ncn1
ACDLabs 12.01S(c1ncnn1)CCCCC
FormulaC7 H13 N3 S
Name5-(pentylsulfanyl)-1H-1,2,4-triazole
ChEMBL
DrugBank
ZINCZINC000005464211
PDB chain4b0c Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b0c Structural Insights Into the Mechanism and Inhibition of the Beta-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase from Pseudomonasaeruginosa.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H70 P78 G79
Binding residue
(residue number reindexed from 1)		H69 P77 G78
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.07,Kd=8.5mM
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:4b0c, PDBe:4b0c, PDBj:4b0c
PDBsum4b0c
PubMed23174186
UniProtO33877|FABA_PSEAE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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