Structure of PDB 4wqq Chain B Binding Site BS04

Receptor Information
>4wqq Chain B (length=141) Species: 40245 (Cucumaria echinata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNQCPTDWEAEGDHCYRFFNTLTTWENAHHECVSYSCSTLNVRSDLVSVH
SAAEQAYVFNYWRGIDSQAGQLWIGLYDKYNEGDFIWTDGSKVGYTKWAG
GEPNNHNNAEDYGQFRHTEGGAWNDNSAAAQAKYMCKLTFE
Ligand information
Ligand IDMAN
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain4wqq Chain B Residue 204 [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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PDB4wqq Mannose-recognition mutant of the galactose/N-acetylgalactosamine-specific C-type lectin CEL-I engineered by site-directed mutagenesis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E101 N103 E109 R115 N123
Binding residue
(residue number reindexed from 1)		E102 N104 E110 R116 N124
Annotation score4
Binding affinityMOAD: Ka=3170M^-1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0038023 signaling receptor activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4wqq, PDBe:4wqq, PDBj:4wqq
PDBsum4wqq
PubMed25869490
UniProtQ7M462

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