Structure of PDB 7bk9 Chain E Binding Site BS01

Receptor Information
>7bk9 Chain E (length=169) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTKQHAFTREDLLRCSRGELFGPGNAQLPAPNMLMIDRIVHISDVGGKYG
KGELVAELDINPDLWFFACHFEGDPVMPGCLGLDAMWQLVGFYLGWQGNP
GRGRALGSGEVKFFGQVLPTAKKVTYNIHIKRTINLVLAIADGTVSVDGR
EIYSAEGLRVGLFTSTDSF
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 201 [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)		H70 G79 F113 F114 G115
Binding residue
(residue number reindexed from 1)		H70 G79 F113 F114 G115
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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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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