Structure of PDB 4u0o Chain B Binding Site BS03

Receptor Information
>4u0o Chain B (length=273) Species: 197221 (Thermosynechococcus vestitus BP-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSWLRISTVQRLVRQYGIHTICEEGRCPNRGECYGQKTATFLLLGPTCTR
ACAFCQVEKGHAPAAVDPEEPTKIAAAVATLGLRYVVLTSVARDDLPDQG
AGQFVATMAAIRQRCPGTEIEVLSPDFRMDRGRLSQRDCIAQIVAAQPAC
YNHNLETVRRLQGPVRRGATYESSLRVLATVKELNPDIPTKSGLMLGLGE
TEAEIIETLKDLRRVGCDRLTLGQYLPPSLSHLPVVKYWTPEEFNTLGNI
ARELGFSHVRSGPLVRSSYHAAE
Ligand information
Ligand IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain4u0o Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u0o Structures of lipoyl synthase reveal a compact active site for controlling sequential sulfur insertion reactions.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F69 E171 M210 L241 R281 S283
Binding residue
(residue number reindexed from 1)		F54 E156 M195 L226 R266 S268
Annotation score3
Enzymatic activity
Enzyme Commision number 2.8.1.8: lipoyl synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016740 transferase activity
GO:0016992 lipoate synthase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009107 lipoate biosynthetic process
GO:0009249 protein lipoylation
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:4u0o, PDBe:4u0o, PDBj:4u0o
PDBsum4u0o
PubMed25100160
UniProtQ8DLC2|LIPA2_THEVB Lipoyl synthase 2 (Gene Name=lipA2)

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