Structure of PDB 4wbd Chain A Binding Site BS02

Receptor Information
>4wbd Chain A (length=540) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQLTELSIKNQNVFVQHYIDGKEEMSSFFDYSIHHKDMWRERLEDLSSR
FFAREELAAYLTSYHNKFGSSAMQSAIEKLKDPSSAAVVGGQQAGLLTGP
LYTIHKIISIIVLAKQQEKELQVPVIPIFWVAGEDHDLDEINFVHTSEEN
GPVKKKLPQSYWKKSSAASTSLDQEKCAAWIDDVFAAFEETDHTNTLLDN
VKRCLRESVTFTDFFELLIADLFQEEGLVLLNSGDPGIKKLETAMFQKIL
RENDELARAVSDQQAFMRQAGYKPIIESGKEQANLFYEYEDERFLIEKDN
GRFVIKELDLGWTRDELHTHMEEHPERFSNNVVTRPLMQEFLIPTLAFIA
GPGEINYWGELKQAFAVMGFKMPPVMPRLNITILERHIEKKLAERNISLQ
DAIERGTENQRETYFERQIPEEFTAVMDQAKSQIEAIHKTVRQEALKVDQ
SLEPLLLKNAAFIQDQLQFLERTVMKRIEEKEGYVLKDYERIQNSIKPLL
APQERIWNIMYYLNRYGPKFFTTFKNLPFSFQNQHQVVKL
Ligand information
Ligand IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain4wbd Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4wbd X-ray Crystallographic Structure of BshC, a Unique Enzyme Involved in Bacillithiol Biosynthesis.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		G90 Q91 E353
Binding residue
(residue number reindexed from 1)		G91 Q92 E354
Annotation score1
Enzymatic activity
Enzyme Commision number 6.-.-.-
Gene Ontology
Molecular Function
GO:0016874 ligase activity

View graph for
Molecular Function
External links
PDB RCSB:4wbd, PDBe:4wbd, PDBj:4wbd
PDBsum4wbd
PubMed25496067
UniProtP55342|BSHC_BACSU Putative cysteine ligase BshC (Gene Name=bshC)

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