Structure of PDB 5fm0 Chain A Binding Site BS01

Receptor Information
>5fm0 Chain A (length=247) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFYSVRMRASMNGSHGKHISGGERLIPFHEMKHTVNALLEKGLSHSRGKP
DFMQIQFEEVHESIKTIQPLPVHTNEVSCPEEGQKLARLLLEKEGVSRDV
IEKAYEQIPEWSDVRGAVLFDIHTGKRMDQTKEKGVRVSRMDWPDANFEK
WALHSHVPAHSRIKEALALASKVSRHPAVVAELCWSDDPDYITGYVAGKK
MGYQRITAMKEYGTEEGCRVFFIDGSNDVNTYIHDLEKQPILIEWEE
Ligand information
Ligand IDWAQ
InChIInChI=1S/C17H24N5O10P/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(27)13(26)9(31-17)6-30-33(28,29)32-11(25)5-3-1-2-4-10(23)24/h7-9,13-14,17,26-27H,1-6H2,(H,23,24)(H,28,29)(H2,18,19,20)/t9-,13-,14-,17-/m1/s1
InChIKeyCPQFOEZUJPOPAM-KRQFVHPKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCCCCC(=O)O)O)O)N
FormulaC17 H24 N5 O10 P
NamePIMELOYL-AMP
ChEMBL
DrugBank
ZINCZINC000584905729
PDB chain5fm0 Chain A Residue 1256 [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)		E31 G124 A125 R145 V146 R170 I171 L177 S194 D195 Y199 Y211 R213 R227
Binding residue
(residue number reindexed from 1)		E23 G116 A117 R137 V138 R162 I163 L169 S186 D187 Y191 Y203 R205 R219
Annotation score3
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:5fm0, PDBe:5fm0, PDBj:5fm0
PDBsum5fm0
PubMed28414710
UniProtP53559|BIOW_BACSU 6-carboxyhexanoate--CoA ligase (Gene Name=bioW)

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