Structure of PDB 5d00 Chain B Binding Site BS01

Receptor Information
>5d00 Chain B (length=361) 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]
RKLKIGITCYPSVGGSGIIATELGKQLAEKGHEIHFITSSIPYHPNIHFH
EVEVNQYAVFKYPPYDLTLASKIAEVAERENLDIIHAHYALPHAVCAYLA
KQMLKRNIGIVTTLHGTDITVLGYDPSLKDLIRFAIESSDRVTAVSSALA
AETYDLIKPEKKIETIYNFIDNTAAIKEKHGILPDEKVVIHVSNFRKVKR
VQDVIRVFRNIAGKTKAKLLLVGDGPEKSTACELIRKYGLEDQVLMLGNQ
DRVEDLYSISDLKLLLSEKESFGLVLLEAMACGVPCIGTNIGGIPEVIKN
NVSGFLVDVGDVTAATARAMSILEDEQLSNRFTKAAIEMLENEFSSKKIV
SQYEQIYADLA
Ligand information
Ligand IDGMT
InChIInChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1
InChIKeyCOBMRTSHZAUOCY-BVKYVCSXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)O)C(=O)O)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CC(O)=O)C(O)=O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)CC(C(O)=O)OC1C(C(C(C(O1)CO)O)O)NC(C)=O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1OC(CC(=O)O)C(=O)O)CO)O)O
FormulaC12 H19 N O10
Name(2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid;
(2S)-2-{[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid;
(2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucosyl]oxy}butanedioic acid;
(2S)-2-{[2-acetamido-2-deoxy-D-glucosyl]oxy}butanedioic acid;
(2S)-2-{[2-acetamido-2-deoxy-glucosyl]oxy}butanedioic acid
ChEMBL
DrugBank
ZINCZINC000087529012
PDB chain5d00 Chain B Residue 401 [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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PDB5d00 A Structural, Functional, and Computational Analysis of BshA, the First Enzyme in the Bacillithiol Biosynthesis Pathway.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G16 S17 Y95 H121 N174 R209 E283 S284 F285 G286
Binding residue
(residue number reindexed from 1)		G15 S16 Y89 H115 N168 R196 E270 S271 F272 G273
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016757 glycosyltransferase activity
Biological Process
GO:0071793 bacillithiol biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5d00, PDBe:5d00, PDBj:5d00
PDBsum5d00
PubMed27454321
UniProtP42982|BSHA_BACSU N-acetyl-alpha-D-glucosaminyl L-malate synthase (Gene Name=bshA)

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