Structure of PDB 2fqt Chain A Binding Site BS02

Receptor Information
>2fqt Chain A (length=154) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKPDTI
HTLEHLLAFTIRSHAEKYDHFDIIDISPMGCQTGYYLVVSGEPTSAEIVD
LLEDTMKEAVEITEIPAANEKQCGQAKLHDLEGAKRLMRFWLSQDKEELL
KVFG
Ligand information
Ligand IDH1D
InChIInChI=1S/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5+,6+/m0/s1
InChIKeyPWFBZASPUNGGAM-KVQBGUIXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CSC[C@H]([C@H](C(=O)NO)O)O)[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCSC[CH](O)[CH](O)C(=O)NO)C(O)=O
CACTVS 3.341N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(O)=O
ACDLabs 10.04O=C(NO)C(O)C(O)CSCCC(N)C(=O)O
OpenEye OEToolkits 1.5.0C(CSCC(C(C(=O)NO)O)O)C(C(=O)O)N
FormulaC8 H16 N2 O6 S
Name(2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID
ChEMBLCHEMBL207406
DrugBank
ZINCZINC000013687227
PDB chain2fqt Chain A Residue 4398 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fqt Design and Synthesis of Substrate Analogue Inhibitors of S-Ribosylhomocysteinase (LuxS)
Resolution1.79 Å
Binding residue
(original residue number in PDB)		H54 E57 H58 A61 D78 I79 C126 G127
Binding residue
(residue number reindexed from 1)		H51 E54 H55 A58 D75 I76 C123 G124
Annotation score1
Binding affinityMOAD: Ki=0.72uM
PDBbind-CN: -logKd/Ki=6.14,Ki=0.72uM
BindingDB: Ki=720nM
Enzymatic activity
Enzyme Commision number 4.4.1.21: S-ribosylhomocysteine lyase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016829 lyase activity
GO:0043768 S-ribosylhomocysteine lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0009372 quorum sensing

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2fqt, PDBe:2fqt, PDBj:2fqt
PDBsum2fqt
PubMed16686542
UniProtO34667|LUXS_BACSU S-ribosylhomocysteine lyase (Gene Name=luxS)

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