Structure of PDB 4cl6 Chain E Binding Site BS01

Receptor Information
>4cl6 Chain E (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 ID7SB
InChIInChI=1S/C13H11ClN4O/c14-10-5-3-9(4-6-10)8-15-13-16-12(17-18-13)11-2-1-7-19-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyIRHUOSKJHRHZKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)CNc2nnc(n2)c3occc3
CACTVS 3.385Clc1ccc(CNc2n[nH]c(n2)c3occc3)cc1
OpenEye OEToolkits 1.7.6c1cc(oc1)c2[nH]nc(n2)NCc3ccc(cc3)Cl
FormulaC13 H11 Cl N4 O
NameN-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
ChEMBL
DrugBank
ZINCZINC000013844096
PDB chain4cl6 Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cl6 A Substrate Mimic Allows High Throughput Assay of the Faba Protein and Consequently the Identification of a Novel Inhibitor of Pseudomonas Aeruginosa Faba.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		H70 G79 G115
Binding residue
(residue number reindexed from 1)		H69 G78 G114
Annotation score1
Binding affinityMOAD: Ka=247000M^-1
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:4cl6, PDBe:4cl6, PDBj:4cl6
PDBsum4cl6
PubMed26562505
UniProtO33877|FABA_PSEAE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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