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Structure of PDB 2vnv Chain B Binding Site BS01

Receptor Information
>2vnv Chain B (length=128) Species: 216591 (Burkholderia cenocepacia J2315) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADSQTSSNRAGEFSIPPNTDFRAIFFANAAEQQHIKLFIGDSQEPAAYHK
LTTRDGPREATLNSGNGKIRFEVSVNGKPSATDARLAPINGKKSDGSPFT
VNFGIVVSEDGHDSDYNDGIVVLQWPIG
Ligand information
Ligand IDMMA
InChIInChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
InChIKeyHOVAGTYPODGVJG-VEIUFWFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.5.0CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)O)O)O
FormulaC7 H14 O6
Namemethyl alpha-D-mannopyranoside;
O1-METHYL-MANNOSE;
methyl alpha-D-mannoside;
methyl D-mannoside;
methyl mannoside
ChEMBLCHEMBL195368
DrugBankDB01979
ZINCZINC000004261920
PDB chain2vnv Chain B Residue 201 [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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PDB2vnv Structural Basis for Mannose Recognition by a Lectin from Opportunistic Bacteria Burkholderia Cenocepacia
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A29 A30 E31 D110 H112 D113 D115 D118
Binding residue
(residue number reindexed from 1)		A29 A30 E31 D110 H112 D113 D115 D118
Annotation score4
Binding affinityMOAD: Kd=2.75uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links

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