Structure of PDB 5tv6 Chain A Binding Site BS01

Receptor Information
>5tv6 Chain A (length=239) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLFSVRMRAQKNGKHVSGAERIVKKEELETAVKELLNRPKEFDFMNVKVE
KVKDFEVVKFNLKISTYSFKSPEEAREFAVKKLTQEGIKEEVAKKAVEIL
SKGANPKGGNMRGAVLMDIETGERLEEDKERGVRTIHFDWKDRKKVTEKL
LKEGYTLRTVDALALTFKNLFCGVVAELCWSDDPDYVTGYVSGKEIGYVR
ITPLKEKGDPLGGRVYFVSRKELSEIIECLTQKVVLIEL
Ligand information
Ligand IDPML
InChIInChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKeyWLJVNTCWHIRURA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCC(=O)O
OpenEye OEToolkits 1.5.0C(CCC(=O)O)CCC(=O)O
FormulaC7 H12 O4
NamePIMELIC ACID
ChEMBLCHEMBL1235351
DrugBankDB01856
ZINCZINC000001529489
PDB chain5tv6 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tv6 The pimeloyl-CoA synthetase BioW defines a new fold for adenylate-forming enzymes.
Resolution2.456 Å
Binding residue
(original residue number in PDB)		T160 S182 Y187 Y199 R201
Binding residue
(residue number reindexed from 1)		T159 S181 Y186 Y198 R200
Annotation score5
Enzymatic activity
Enzyme Commision number 6.2.1.14: 6-carboxyhexanoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0042410 6-carboxyhexanoate-CoA ligase activity
Biological Process
GO:0009102 biotin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5tv6, PDBe:5tv6, PDBj:5tv6
PDBsum5tv6
PubMed28414711
UniProtO67575|BIOW_AQUAE 6-carboxyhexanoate--CoA ligase (Gene Name=bioW)

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