Structure of PDB 4hgo Chain B Binding Site BS01

Receptor Information
>4hgo Chain B (length=163) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKEIKLILTDIDGVWTDGGMFYDQTGNEWKKFNTSDSAGIFWAHNKGIPV
GILTGEKTEIVRRRAEKLKVDYLFQGVVDKLSAAEELCNELGINLEQVAY
IGDDLNDAKLLKRVGIAGVPASAPFYIRRLSTIFLEKRGGEGVFREFVEK
VLGINLEDFIAVI
Ligand information
Ligand IDKDN
InChIInChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKeyCLRLHXKNIYJWAW-YOQZMRDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1O)C(O)=O
CACTVS 3.341OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1O)C(O)=O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(O)C(O)C1
FormulaC9 H16 O9
Namedeamino-beta-neuraminic acid;
beta-deaminoneuraminic acid;
3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid;
sialic acid
ChEMBL
DrugBank
ZINCZINC000013436054
PDB chain4hgo Chain A Residue 202 [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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PDB4hgo Structural Basis for the Divergence of Substrate Specificity and Biological Function within HAD Phosphatases in Lipopolysaccharide and Sialic Acid Biosynthesis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T34 S37 R64 K67
Binding residue
(residue number reindexed from 1)		T34 S37 R64 K67
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.103: 3-deoxy-D-glycero-D-galacto-nonulopyranosonate 9-phosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4hgo, PDBe:4hgo, PDBj:4hgo
PDBsum4hgo
PubMed23848398
UniProtQ8A712|KDGGP_BACTN 2-keto-3-deoxy-D-glycero-D-galacto-9-phosphonononic acid phosphatase (Gene Name=BT_1713)

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