Structure of PDB 3w9t Chain B Binding Site BS01

Receptor Information
>3w9t Chain B (length=432) Species: 40245 (Cucumaria echinata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVLCTNPLDIGELRSFKSKQCVDIVGNQGSGNIATYDCDGLSDQQIIICG
DGTIRNEARNYCFTPDGSGNANVMSSPCTLYPEIPSSQRWRQGRRKTFTD
NGGIEQVATEIINLASGKCLDIEGSDGTGDIGVYDCQNLDDQYFYVRSRG
PELFYGRLRNEKSDLCLDVEGSDGKGNVLMYSCEDNLDQWFRYYENGEIV
NAKSGMCLDVEGSDGSGNVGIYRCDDLRDQMWSRPNAYCNGDYCSFLNKE
SNKCLDVSGDQGTGDVGTWQCDGLPDQRFKWVFDDWEVPTATWNMVGCDQ
NGKVSQQISNTISFSSTVTAGVAVEVSSTIEKGVIFAKATVSVKVTASLS
KAWTNSQSGTTAITYTCDNYDSDEEFTRGCMWQLAIETTEVKSGDLLVWN
PQIVKCTRSNTAPGCAPFTKCANEDCTFCTDI
Ligand information
Ligand IDGAL
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-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain3w9t Chain W Residue 2 [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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PDB3w9t Hemolytic lectin CEL-III heptamer reveals its transmembrane pore-formation mechanism
Resolution2.9 Å
Binding residue
(original residue number in PDB)		D256 S258 W269
Binding residue
(residue number reindexed from 1)		D256 S258 W269
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004653 polypeptide N-acetylgalactosaminyltransferase activity
GO:0005509 calcium ion binding
GO:0005534 galactose binding
GO:0030246 carbohydrate binding
GO:0030395 lactose binding
GO:0042806 fucose binding
GO:0046871 N-acetylgalactosamine binding
GO:0046872 metal ion binding
GO:1903777 melibiose binding
Biological Process
GO:0001906 cell killing
GO:0006493 protein O-linked glycosylation
GO:0019731 antibacterial humoral response
GO:0031640 killing of cells of another organism
GO:0034120 positive regulation of erythrocyte aggregation
GO:0042742 defense response to bacterium
GO:0044179 hemolysis in another organism
GO:0050829 defense response to Gram-negative bacterium
GO:0050830 defense response to Gram-positive bacterium
GO:0051260 protein homooligomerization
GO:0051673 disruption of plasma membrane integrity in another organism
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005794 Golgi apparatus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3w9t, PDBe:3w9t, PDBj:3w9t
PDBsum3w9t
PubMed
UniProtQ868M7|CEL3_CUCEC Galactose/N-acetylgalactosamine-binding lectin CEL-III (Gene Name=cel3)

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