Structure of PDB 2c8m Chain C Binding Site BS01

Receptor Information
>2c8m Chain C (length=245) Species: 273075 (Thermoplasma acidophilum DSM 1728) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEGRLLLLETPGNTRMSLAYDEAIYRSFQYGDKPILRFYRHDRSVIIGYF
QVAEEEVDLDYMKKNGIMLARRYTGGGAVYHDLGDLNFSVVRSSDDMDIT
SMFRTMNEAVVNSLRILGLDARPGELNDVSIPVNKKTDIMAGEKKIMGAA
GAMRKGAKLWHAAMLVHTDLDMLSAVLKSTRERVANVTDFVDVSIDEVRN
ALIRGFSETLHIDFREDTITEKEESLARELFDKKYSTEEWNMGLL
Ligand information
Ligand IDLPA
InChIInChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
InChIKeyAGBQKNBQESQNJD-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C1CSS[C@@H]1CCCCC(=O)O
CACTVS 3.370OC(=O)CCCC[CH]1CCSS1
OpenEye OEToolkits 1.7.2C1CSSC1CCCCC(=O)O
CACTVS 3.370OC(=O)CCCC[C@@H]1CCSS1
ACDLabs 12.01O=C(O)CCCCC1SSCC1
FormulaC8 H14 O2 S2
NameLIPOIC ACID;
5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid
ChEMBLCHEMBL134342
DrugBankDB00166
ZINCZINC000001544807
PDB chain2c8m Chain C Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2c8m Structure of a Putative Lipoate Protein Ligase from Thermoplasma Acidophilum and the Mechanism of Target Selection for Post-Translational Modification.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		R72 V79 H81 K145 G148 A149 H161 A162
Binding residue
(residue number reindexed from 1)		R72 V79 H81 K145 G148 A149 H161 A162
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.1.20: lipoate--protein ligase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016979 lipoate-protein ligase activity
GO:0017118 lipoyltransferase activity
GO:0031405 lipoic acid binding
GO:0046872 metal ion binding
Biological Process
GO:0009249 protein lipoylation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2c8m, PDBe:2c8m, PDBj:2c8m
PDBsum2c8m
PubMed16384580
UniProtQ9HKT1|LPLAN_THEAC Lipoate-protein ligase A subunit 1 (Gene Name=lplA)

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