Structure of PDB 3e81 Chain A Binding Site BS03

Receptor Information
>3e81 Chain A (length=164) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKEIKLILTDIDGVWTDGGMFYDQTGNEWKKFNTSDSAGIFWAHNKGIPV
GILTGEKTEIVRRRAEKLKVDYLFQGVVDKLSAAEELCNELGINLEQVAY
IGDDLNDAKLLKRVGIAGVPASAPFYIRRLSTIFLEKRGGEGVFREFVEK
VLGINLEDFIAVIQ
Ligand information
Ligand IDSLB
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
InChIKeySQVRNKJHWKZAKO-PFQGKNLYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O9
NameN-acetyl-beta-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
O-sialic acid;
5-N-ACETYL-BETA-D-NEURAMINIC ACID;
BETA-SIALIC ACID
ChEMBLCHEMBL165084
DrugBankDB04265
ZINCZINC000003793840
PDB chain3e81 Chain A Residue 171 [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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PDB3e81 Structure-Function Analysis of 2-Keto-3-deoxy-D-glycero-D-galactonononate-9-phosphate Phosphatase Defines Specificity Elements in Type C0 Haloalkanoate Dehalogenase Family Members.
Resolution1.629 Å
Binding residue
(original residue number in PDB)		M20 E56
Binding residue
(residue number reindexed from 1)		M20 E56
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=1.43,Ki=37mM
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:3e81, PDBe:3e81, PDBj:3e81
PDBsum3e81
PubMed18986982
UniProtQ8A712|KDGGP_BACTN 2-keto-3-deoxy-D-glycero-D-galacto-9-phosphonononic acid phosphatase (Gene Name=BT_1713)

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