Structure of PDB 2vhl Chain B Binding Site BS01

Receptor Information
>2vhl Chain B (length=393) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AESLLIKDIAIVTENEVIKNGYVGINDGKISTVSTERPKEPYSKEIQAPA
DSVLLPGMIDIHIHGGYGADTMDASFSTLDIMSSRLPEEGTTSFLATTIT
QEHGNISQALVNAREWKAAEESSLLGAELLGIHLEGPFVSPKRAGAQPKE
WIRPSDVELFKKWQQEAGGLIKIVTLAPEEDQHFELIRHLKDESIIASMG
HTDADSALLSDAAKAGASHMTHLYNAMSPFHHREPGVIGTALAHDGFVTE
LIADGIHSHPLAAKLAFLAKGSSKLILITDSMRAKGLKDGVYEFGGQSVT
VRGRTALLSDGTLAGSILKMNEGARHMREFTNCSWTDIANITSENAAKQL
GIFDRKGSVTVGKDADLVIVSSDCEVILTICRGNIAFISKEAD
Ligand information
Ligand IDGLP
InChIInChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1
InChIKeyXHMJOUIAFHJHBW-UKFBFLRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O
CACTVS 3.341N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
CACTVS 3.341N[C@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)C(N)C(O)C1O
FormulaC6 H14 N O8 P
Name2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose;
GLUCOSAMINE 6-PHOSPHATE;
6-O-phosphono-alpha-D-glucosamine;
2-amino-2-deoxy-6-O-phosphono-alpha-D-glucose;
2-amino-2-deoxy-6-O-phosphono-D-glucose;
2-amino-2-deoxy-6-O-phosphono-glucose
ChEMBL
DrugBankDB02657
ZINCZINC000004097103
PDB chain2vhl Chain B Residue 1395 [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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PDB2vhl The Three-Dimensional Structure of the N-Acetylglucosamine-6-Phosphate Deacetylase from Bacillus Subtilis
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G146 A147 N226 A227 H258 D281 L314 G316
Binding residue
(residue number reindexed from 1)		G145 A146 N225 A226 H257 D280 L313 G315
Annotation score5
Enzymatic activity
Enzyme Commision number 3.5.1.25: N-acetylglucosamine-6-phosphate deacetylase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008448 N-acetylglucosamine-6-phosphate deacetylase activity
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0047419 N-acetylgalactosamine-6-phosphate deacetylase activity
Biological Process
GO:0006040 amino sugar metabolic process
GO:0006044 N-acetylglucosamine metabolic process
GO:0006046 N-acetylglucosamine catabolic process
GO:0019262 N-acetylneuraminate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2vhl, PDBe:2vhl, PDBj:2vhl
PDBsum2vhl
PubMed14557261
UniProtO34450|NAGA_BACSU N-acetylglucosamine-6-phosphate deacetylase (Gene Name=nagA)

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