Structure of PDB 3w9t Chain A Binding Site BS01

Receptor Information
>3w9t Chain A (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 H 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)		D23 V25 G26 Y36 D39
Binding residue
(residue number reindexed from 1)		D23 V25 G26 Y36 D39
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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