Structure of PDB 8crl Chain A Binding Site BS01

Receptor Information
>8crl Chain A (length=317) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMMYFIDNNNEKDPRINLAVEEFILTELNLDEPVLLFYINKPSIIIGRNQ
NTVEEIDTEYVEKNDVIVVRRLSGGGAVYHDEGNLNFSFITEDDGESFHN
FAKFTQPIVEALKRLGVNAELKGRNDLLIDGFKVSGNAQFATKGKMFSHG
TLMYDLNLDNVAASLKRVANISDFMDQEMTTEEFRDLLLLYIFGVEKVED
VKEYKLTAADWEKIHEISAKRYGNWDWNYGKSPKFDLTRTKRFPVGAVDV
RLNVQKGVITDIKIFGDFFGVKNVADIEEKLVNTTYKREVLAEALVDIDV
KEYFGNITKDEFLDLLY
Ligand information
Ligand IDVK9
InChIInChI=1S/C18H27N7O2S2/c19-17-16-18(23-11-22-17)25(12-24-16)10-15(27)21-8-3-7-20-14(26)5-2-1-4-13-6-9-28-29-13/h11-13H,1-10H2,(H,20,26)(H,21,27)(H2,19,22,23)/t13-/m1/s1
InChIKeyAIPYQGISPXYWAZ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC(=O)CCCCC3CCSS3)N
CACTVS 3.385Nc1ncnc2n(CC(=O)NCCCNC(=O)CCCC[CH]3CCSS3)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CC(=O)NCCCNC(=O)CCCC[C@@H]3CCSS3)N
FormulaC18 H27 N7 O2 S2
Name~{N}-[3-[2-(6-aminopurin-9-yl)ethanoylamino]propyl]-5-[(3~{R})-1,2-dithiolan-3-yl]pentanamide
ChEMBL
DrugBank
ZINC
PDB chain8crl 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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PDB8crl 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 N135 H147 T149 M151
Binding residue
(residue number reindexed from 1)		I45 R71 G76 A77 V78 Y79 H80 K133 G136 N137 H149 T151 M153
Annotation score1
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:8crl, PDBe:8crl, PDBj:8crl
PDBsum8crl
PubMed37249408
UniProtA0A1D2IX29

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