Structure of PDB 4y1z Chain A Binding Site BS01

Receptor Information
>4y1z Chain A (length=132) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAH
GDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPD
GYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
Ligand information
Ligand ID6C2
InChIInChI=1S/C9H15NO7/c1-3(11)10-4-5(12)6(13)7(8(14)15)17-9(4)16-2/h4-7,9,12-13H,1-2H3,(H,10,11)(H,14,15)/t4-,5-,6+,7+,9-/m1/s1
InChIKeyHPXHVBAASZCSSR-CRYJZLASSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC1C(OC(C(C1O)NC(=O)C)OC)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)C(=O)O)O)O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1OC)C(=O)O)O)O
CACTVS 3.385CO[CH]1O[CH]([CH](O)[CH](O)[CH]1NC(C)=O)C(O)=O
CACTVS 3.385CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O
FormulaC9 H15 N O7
Namemethyl 2-acetamido-2-deoxy-beta-D-glucopyranosiduronic acid;
methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosiduronic acid;
methyl 2-acetamido-2-deoxy-beta-D-glucosiduronic acid;
methyl 2-acetamido-2-deoxy-D-glucosiduronic acid;
methyl 2-acetamido-2-deoxy-glucosiduronic acid
ChEMBL
DrugBank
ZINCZINC000584904713
PDB chain4y1z Chain C Residue 1 [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]
PDB4y1z Structural basis of human galectin-1 inhibition with Ki values in the micro- to nanomolar range
Resolution2.23 Å
Binding residue
(original residue number in PDB)		R48 E71 R73
Binding residue
(residue number reindexed from 1)		R46 E69 R71
Annotation score1
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:4y1z, PDBe:4y1z, PDBj:4y1z
PDBsum4y1z
PubMed
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

[Back to BioLiP]