Structure of PDB 7bk9 Chain D Binding Site BS02

Receptor Information
>7bk9 Chain D (length=165) 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
REIYSAEGLRVGLFT
Ligand information
Ligand IDU0W
InChIInChI=1S/C15H14O4/c16-15(17)14-7-6-13(19-14)9-18-12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2,(H,16,17)
InChIKeyBQKLXOGKDTYPRT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1oc(COc2ccc3CCCc3c2)cc1
OpenEye OEToolkits 2.0.7c1cc2c(cc1OCc3ccc(o3)C(=O)O)CCC2
FormulaC15 H14 O4
Name5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoic acid;
5-(2,3-dihydro-1~{H}-inden-5-yloxymethyl)furan-2-carboxylic acid;
5-(indan-5-yloxymethyl)furan-2-carboxylic acid;
5-(Indan-5-yloxymethyl)-furan-2-carboxylic acid;
5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-carboxylic acid
ChEMBLCHEMBL5305929
DrugBank
ZINCZINC000000133424
PDB chain7bk9 Chain D Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bk9 Crystal structures of 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA) from Pseudomonas aeruginosa
Resolution1.94 Å
Binding residue
(original residue number in PDB)		G46 Y49 G50
Binding residue
(residue number reindexed from 1)		G45 Y48 G49
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:7bk9, PDBe:7bk9, PDBj:7bk9
PDBsum7bk9
PubMed
UniProtO33877|FABA_PSEAE 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase (Gene Name=fabA)

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