Structure of PDB 3t2t Chain A Binding Site BS01

Receptor Information
>3t2t Chain A (length=134) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFN
AHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKL
PDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
Ligand information
Ligand IDMQT
InChIInChI=1S/C17H22O8/c1-9-4-6-11(7-5-9)16(21)25-14-13(20)12(8-18)24-17(22-3)15(14)23-10(2)19/h4-7,12-15,17-18,20H,8H2,1-3H3/t12-,13+,14+,15+,17-/m1/s1
InChIKeyIYJMKTZAMJWCQH-JLHDYFKBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CO[CH]1O[CH](CO)[CH](O)[CH](OC(=O)c2ccc(C)cc2)[CH]1OC(C)=O
ACDLabs 12.01O=C(OC1C(O)C(OC(OC)C1OC(=O)C)CO)c2ccc(cc2)C
CACTVS 3.370CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)C)OC)CO)O
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)C(=O)OC2C(C(OC(C2OC(=O)C)OC)CO)O
FormulaC17 H22 O8
Namemethyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside;
methyl 6-deoxy-1-seleno-beta-L-galactopyranoside;
methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-taloside;
methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-D-taloside;
methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-taloside
ChEMBLCHEMBL471376
DrugBank
ZINCZINC000040395187
PDB chain3t2t Chain A Residue 135 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3t2t Taloside inhibitors of galectin-1 and galectin-3
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V31 H44 R48 H52 N61 E71
Binding residue
(residue number reindexed from 1)		V31 H44 R48 H52 N61 E71
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.40,Kd>4mM
BindingDB: Kd=>4000000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0005515 protein binding
GO:0030246 carbohydrate binding
GO:0030395 lactose binding
GO:0043236 laminin binding
GO:0048018 receptor ligand activity
Biological Process
GO:0002317 plasma cell differentiation
GO:0006915 apoptotic process
GO:0007165 signal transduction
GO:0031295 T cell costimulation
GO:0042981 regulation of apoptotic process
GO:0043065 positive regulation of apoptotic process
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0045445 myoblast differentiation
GO:0046598 positive regulation of viral entry into host cell
GO:0050729 positive regulation of inflammatory response
GO:0098609 cell-cell adhesion
GO:2000329 negative regulation of T-helper 17 cell lineage commitment
GO:2001200 positive regulation of dendritic cell differentiation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005788 endoplasmic reticulum lumen
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
GO:1990724 galectin complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3t2t, PDBe:3t2t, PDBj:3t2t
PDBsum3t2t
PubMed22136701
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

[Back to BioLiP]