Structure of PDB 5fll Chain B Binding Site BS01

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 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 chain5fll Chain B Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		E31 R123 G124 A125 R145 V146 R170 I171 L177 S194 D195 D196 Y199 T201 Y203 Y211 R213 R227
Binding residue
(residue number reindexed from 1)		E27 R119 G120 A121 R141 V142 R166 I167 L173 S190 D191 D192 Y195 T197 Y199 Y207 R209 R223
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:5fll, PDBe:5fll, PDBj:5fll
PDBsum5fll
PubMed28414710
UniProtP53559|BIOW_BACSU 6-carboxyhexanoate--CoA ligase (Gene Name=bioW)

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