Structure of PDB 4y22 Chain B Binding Site BS02

Receptor Information
>4y22 Chain B (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNA
HGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLP
DGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
Ligand information
Ligand IDSGA
InChIInChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3+,4-,5+,6-/m1/s1
InChIKeyHHRMGTRTCHNCRO-FDROIEKHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(OC1C(O)C(OC(O)C1O)CO)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[S](O)(=O)=O)[C@H]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)OS(=O)(=O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O)O
FormulaC6 H12 O9 S
Name3-O-sulfo-beta-D-galactopyranose;
O3-SULFONYLGALACTOSE;
3-O-sulfo-beta-D-galactose;
3-O-sulfo-D-galactose;
3-O-sulfo-galactose
ChEMBL
DrugBankDB01818
ZINCZINC000005829868
PDB chain4y22 Chain C 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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PDB4y22 Structural basis of human galectin-1 inhibition with Ki values in the micro- to nanomolar range
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H44 R48 H52 E71
Binding residue
(residue number reindexed from 1)		H43 R47 H51 E70
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4y22, PDBe:4y22, PDBj:4y22
PDBsum4y22
PubMed
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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