Structure of PDB 3m3c Chain A Binding Site BS01

Receptor Information
>3m3c Chain A (length=159) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQGVNIYNISAGTSVDLAAPVTTGDIVTFFSSALNLNAGAGNPNNTTLNL
FAENGAYLLHIAFRLQENVIIFNSRQPDGPWLVEQRVSDVANQFAGIDGK
AMVTVFDHGDKYQVVINEKTVIQYTKQISGLTSSLSYNATEETSIFSTVV
EAVTYTGLA
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 chain3m3c Chain C Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m3c Structural insights into the recognition mechanism between an antitumor galectin AAL and the Thomsen-Friedenreich antigen
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P42 N43 H59 R63 W80 E83
Binding residue
(residue number reindexed from 1)		P43 N44 H60 R64 W81 E84
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.06,Kd=86.21uM
Enzymatic activity
Enzyme Commision number 3.1.21.-
Gene Ontology
Molecular Function
GO:0004518 nuclease activity
GO:0004536 DNA nuclease activity
GO:0030246 carbohydrate binding
GO:0030247 polysaccharide binding
Biological Process
GO:0006259 DNA metabolic process
GO:0006915 apoptotic process
GO:0043065 positive regulation of apoptotic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3m3c, PDBe:3m3c, PDBj:3m3c
PDBsum3m3c
PubMed20530247
UniProtQ6WY08|ATLE_CYCAE Anti-tumor lectin (Fragment)

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