Structure of PDB 4p7n Chain A Binding Site BS01

Receptor Information
>4p7n Chain A (length=364) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMEKSPQRIMHIDLDYVYDENLQQMDRNIDVLIQRVKDMQISTVYLQA
FADPDGDGLVKEVWFPNRLLPMKADIFSRVAWQLRTRSGVNIYAWMPVLS
WDLDPTLTRVKYLPTGEKKAQIHPEQYHRLSPFDDRVRAQVGMLYEDLAG
HAAFDGILFHDDALLSDYEDASAPAITAYQQAGFSGSLSEIRQNPEQFKQ
WARFKSRALTDFTLELSARVKAIRGPHIKTARNIFALPVIQPESEAWFAQ
NYADFLKSYDWTAIMAMPYLEGVAEKSADQWLIQLTNQIKNIPQAKDKSI
LELQAQNWQKNGQHQAISSQQLAHWMSLLQLNGVKNYGYYPDNFLHNQPE
IDLIRPEFSTAWYP
Ligand information
Ligand IDGCS
InChIInChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
InChIKeyMSWZFWKMSRAUBD-QZABAPFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
CACTVS 3.341N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)N)O)O)O
CACTVS 3.341N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1N)CO
FormulaC6 H13 N O5
Name2-amino-2-deoxy-beta-D-glucopyranose;
beta-D-glucosamine;
2-amino-2-deoxy-beta-D-glucose;
2-amino-2-deoxy-D-glucose;
2-amino-2-deoxy-glucose;
D-GLUCOSAMINE
ChEMBLCHEMBL234432
DrugBank
ZINCZINC000003860468
PDB chain4p7n Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p7n Modification and periplasmic translocation of the biofilm exopolysaccharide poly-beta-1,6-N-acetyl-D-glucosamine.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Y432 D466 W613 Y645
Binding residue
(residue number reindexed from 1)		Y127 D161 W308 Y340
Annotation score4
Enzymatic activity
Enzyme Commision number 3.5.1.-
Gene Ontology
Molecular Function
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
Biological Process
GO:0043708 cell adhesion involved in biofilm formation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4p7n, PDBe:4p7n, PDBj:4p7n
PDBsum4p7n
PubMed24994902
UniProtP75906|PGAB_ECOLI Poly-beta-1,6-N-acetyl-D-glucosamine N-deacetylase (Gene Name=pgaB)

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