Structure of PDB 4q27 Chain B Binding Site BS02

Receptor Information
>4q27 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 IDTVV
InChIInChI=1S/C9H14O6/c1-2-3-14-8-6(11)5(4-10)15-9(13)7(8)12/h1,5-13H,3-4H2/t5-,6+,7-,8+,9-/m1/s1
InChIKeyIMIDRHABFPPKJX-QKCLAQEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](O)[CH](O)[CH](OCC#C)[CH]1O
OpenEye OEToolkits 2.0.7C#CCO[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O)CO)O
ACDLabs 12.01C1(O)C(O)C(C(C(O1)CO)O)OCC#C
CACTVS 3.385OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OCC#C)[C@H]1O
OpenEye OEToolkits 2.0.7C#CCOC1C(C(OC(C1O)O)CO)O
FormulaC9 H14 O6
Name3-O-prop-2-yn-1-yl-beta-D-galactopyranose
ChEMBL
DrugBank
ZINC
PDB chain4q27 Chain D 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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PDB4q27 Galectin-1 in Complex with a Click-Activated N-Acetyllactosamine
Resolution1.2 Å
Binding residue
(original residue number in PDB)		H44 R48 E71
Binding residue
(residue number reindexed from 1)		H43 R47 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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4q27, PDBe:4q27, PDBj:4q27
PDBsum4q27
PubMed
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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