Structure of PDB 8crj Chain A Binding Site BS01

Receptor Information
>8crj Chain A (length=335) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMMYFIDNNNEKDPRINLAVEEFILTELNLDEPVLLFYINKPSIIIGR
NQNTVEEIDTEYVEKNDVIVVRRLSGGGAVYHDEGNLNFSFITEDDGESF
HNFAKFTQPIVEALKRLGVNAELKGRNDLLIDGFKVSGNAQFATKGKMFS
HGTLMYDLNLDNVAASLKPRKDKIESKGIKSVRSRVANISDFMDQEMTTE
EFRDLLLLYIFGVEKVEDVKEYKLTAADWEKIHEISAKRYGNWDWNYGKS
PKFDLTRTKRFPVGAVDVRLNVQKGVITDIKIFGDFFGVKNVADIEEKLV
NTTYKREVLAEALVDIDVKEYFGNITKDEFLDLLY
Ligand information
Ligand IDLAQ
InChIInChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1
InChIKeyQWEGOCJRZOKSOE-ADUAKINBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)CCCCC4CCSS4)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)CCCC[C@@H]4CCSS4)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)OC(=O)CCCC[C@@H]4CCSS4)[C@@H](O)[C@H]3O
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OC(=O)CCCCC4SSCC4
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCC[CH]4CCSS4)[CH](O)[CH]3O
FormulaC18 H26 N5 O8 P S2
Name5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(HYDROXY)PHOSPHORYL]ADENOSINE;
LIPOYL-AMP
ChEMBL
DrugBank
ZINCZINC000016051950
PDB chain8crj Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8crj A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I43 R69 G74 A75 V76 Y77 H78 K131 G134 H147 T149 M151 V178 S180
Binding residue
(residue number reindexed from 1)		I47 R73 G78 A79 V80 Y81 H82 K135 G138 H151 T153 M155 V182 S184
Annotation score3
Enzymatic activity
Enzyme Commision number 6.3.1.20: lipoate--protein ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016979 lipoate-protein ligase activity
GO:0017118 lipoyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009249 protein lipoylation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8crj, PDBe:8crj, PDBj:8crj
PDBsum8crj
PubMed37249408
UniProtA0A1D2IX29

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