Structure of PDB 5fm0 Chain B Binding Site BS02

Receptor Information
>5fm0 Chain B (length=247) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETFYSVRMRASMNGGKHISGGERLIPFHEMKHTVNALLEKGLSHSRGKPD
FMQIQFEEVHESIKTIQPLPVHTNEVSCPEEGQKLARLLLEKEGVSRDVI
EKAYEQIPEWSDVRGAVLFDIHTGKRMDQTKEKGVRVSRMDWPDANFEKW
ALHSHVPAHSRIKEALALASKVSRHPAVVAELCWSDDPDYITGYVAGKKM
GYQRITAMKEYGTEEGCRVFFIDGSNDVNTYIHDLEKQPILIEWEED
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 chain5fm0 Chain B Residue 1258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fm0 Using the pimeloyl-CoA synthetase adenylation fold to synthesize fatty acid thioesters.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		S28 G29 K49 H53 R145
Binding residue
(residue number reindexed from 1)		S19 G20 K40 H44 R136
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5fm0, PDBe:5fm0, PDBj:5fm0
PDBsum5fm0
PubMed28414710
UniProtP53559|BIOW_BACSU 6-carboxyhexanoate--CoA ligase (Gene Name=bioW)

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