Structure of PDB 5fll Chain B Binding Site BS02

Receptor Information
>5fll Chain B (length=251) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETFYSVRMRASMNGSHEDGGKHISGGERLIPFHEMKHTVNALLEKGLSHS
RGKPDFMQIQFEEVHESIKTIQPLPVHTNEVSCPEEGQKLARLLLEKEGV
SRDVIEKAYEQIPEWSDVRGAVLFDIHTGKRMDQTKEKGVRVSRMDWPDA
NFEKWALHSHVPAHSRIKEALALASKVSRHPAVVAELCWSDDPDYITGYV
AGKKMGYQRITAMKEYGTEEGCRVFFIDGSNDVNTYIHDLEKQPILIEWE
E
Ligand information
Ligand IDPPV
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)O
CACTVS 3.341O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0OP(=O)(O)OP(=O)(O)O
FormulaH4 O7 P2
NamePYROPHOSPHATE
ChEMBLCHEMBL1160571
DrugBankDB04160
ZINCZINC000006827695
PDB chain5fll Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5fll Using the pimeloyl-CoA synthetase adenylation fold to synthesize fatty acid thioesters.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		H26 S28 G29 K49 H53 R145 D196
Binding residue
(residue number reindexed from 1)		H22 S24 G25 K45 H49 R141 D192
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
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Biological Process
External links
PDB RCSB:5fll, PDBe:5fll, PDBj:5fll
PDBsum5fll
PubMed28414710
UniProtP53559|BIOW_BACSU 6-carboxyhexanoate--CoA ligase (Gene Name=bioW)

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