Structure of PDB 1x2h Chain A Binding Site BS01

Receptor Information
>1x2h Chain A (length=330) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLRLLISDSYDPWFNLAVEECIFRQMPATQRVLFLWRNADTVVIGRAQN
PWKECNTRRMEEDNVRLARRSSGGGAVFHDLGNTCFTFMAGKPEYDKTIS
TSIVLNALNALGVSAEASGRNDLVVKTVEGDRKVSGSAYRETKDRGFHHG
TLLLNADLSRLANYLNPDKKKLAAKRVTNLTELLPGITHEQVCEAITEAF
FAHYGERVEAEIISPNKTPDLPNFAETFARQSSWEWNFGQAPAFSHLLDE
RFTWGGVELHFDVEKGHITRAQVFTDSLNPAPLEALAGRLQGCLYRADML
QQECEALLVDFPEQEKELRELSAWMAGAVR
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 chain1x2h Chain A Residue 338 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1x2h Crystal structure of lipoate-protein ligase A from Escherichia coli: Determination of the lipoic acid-binding site
Resolution2.91 Å
Binding residue
(original residue number in PDB)		E21 F24 S72 F147 H149
Binding residue
(residue number reindexed from 1)		E21 F24 S72 F147 H149
Annotation score5
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
Biological Process
GO:0009249 protein lipoylation
GO:0036211 protein modification process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1x2h, PDBe:1x2h, PDBj:1x2h
PDBsum1x2h
PubMed16043486
UniProtP32099|LPLA_ECOLI Lipoate-protein ligase A (Gene Name=lplA)

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