Structure of PDB 4b0b Chain A Binding Site BS01

Receptor Information
>4b0b Chain A (length=170) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYGK
GELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNPG
RGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINRSLVLAIADGTVSVDG
REIYSAEGLRVGLFTSTDSF
Ligand information
Ligand ID54F
InChIInChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h1-8H,12H2
InChIKeyCLQMOPKXIBQKKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccnc(c1)Oc2cccc(c2)N
ACDLabs 12.01O(c1cc(N)ccc1)c2ncccc2
CACTVS 3.370Nc1cccc(Oc2ccccn2)c1
FormulaC11 H10 N2 O
Name3-(pyridin-2-yloxy)aniline
ChEMBL
DrugBank
ZINCZINC000012370416
PDB chain4b0b Chain A Residue 1172 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b0b Structural Insights Into the Mechanism and Inhibition of the Beta-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase from Pseudomonasaeruginosa.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W87 Q88 G103 R104 A105
Binding residue
(residue number reindexed from 1)		W86 Q87 G102 R103 A104
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.33,Kd=0.47mM
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:4b0b, PDBe:4b0b, PDBj:4b0b
PDBsum4b0b
PubMed23174186
UniProtO33877|FABA_PSEAE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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