Structure of PDB 3iv8 Chain A Binding Site BS01

Receptor Information
>3iv8 Chain A (length=379) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMYALTNCKIYTGNDVLVKHAVIINGDKIEAVCPIESLPSEMNVVDLNGA
NLSPGFIDLQLNGCGGVMFNDEITAETIDTMHKANLKSGCTSFLPTLITS
SDENMRQAIAAAREYQAKYPNQSLGLHLEGPYLNVMKKGIHSVDFIRPSD
DTMIDTICANSDVIAKVTLAPENNKPEHIEKLVKAGIVVSIGHTNATYSE
ARKSFESGITFATHLFNAMTPMVGREPGVVGAIYDTPEVYAGIIADGFHV
DYANIRIAHKIKGEKLVLVTDATAPAGAEMDYFIFVGKKVYYRDGKCVDE
NGTLGGSALTMIEAVQNTVEHVGIALDEALRMATLYPAKAIGVDEKLGRI
KKGMIANLTVFDRDFNVKATVVNGQYEQN
Ligand information
Ligand IDF6P
InChIInChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
InChIKeyBGWGXPAPYGQALX-ARQDHWQXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC1OC(O)(CO)C(O)C1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O
CACTVS 3.341OC[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
CACTVS 3.341OC[C@@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
FormulaC6 H13 O9 P
Name6-O-phosphono-beta-D-fructofuranose;
FRUCTOSE-6-PHOSPHATE;
6-O-phosphono-beta-D-fructose;
6-O-phosphono-D-fructose;
6-O-phosphono-fructose
ChEMBLCHEMBL604196
DrugBank
ZINCZINC000004096690
PDB chain3iv8 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3iv8 X-ray crystal structure of N-acetylglucosamine-6-phosphate deacetylase from Vibrio cholerae complexed with fructose 6-phosphate.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		G138 I139 H192 N216 A217 H248 L303
Binding residue
(residue number reindexed from 1)		G139 I140 H193 N217 A218 H249 L304
Annotation score2
Enzymatic activity
Enzyme Commision number 3.5.1.25: N-acetylglucosamine-6-phosphate deacetylase.
Gene Ontology
Molecular Function
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: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
GO:0051289 protein homotetramerization

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Molecular Function
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Biological Process
External links
PDB RCSB:3iv8, PDBe:3iv8, PDBj:3iv8
PDBsum3iv8
PubMed
UniProtO32445|NAGA_VIBCH N-acetylglucosamine-6-phosphate deacetylase (Gene Name=nagA)

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