Structure of PDB 6f83 Chain B Binding Site BS01

Receptor Information
>6f83 Chain B (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 ID5KT
InChIInChI=1S/C24H28N6O8S3/c31-7-15-19(33)17(29-5-13(25-27-29)11-1-3-39-9-11)21(35)23(37-15)41-24-22(36)18(20(34)16(8-32)38-24)30-6-14(26-28-30)12-2-4-40-10-12/h1-6,9-10,15-24,31-36H,7-8H2/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+/m1/s1
InChIKeyOYKAQKLJBYMZSV-VLLPDFJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cscc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O
OpenEye OEToolkits 1.9.2c1cscc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O
CACTVS 3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cscc4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6cscc6
ACDLabs 12.01C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n2cc(nn2)c3ccsc3)O4)n5cc(nn5)c6cscc6)O
CACTVS 3.385OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cscc4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cscc6
FormulaC24 H28 N6 O8 S3
Name3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside
ChEMBL
DrugBank
ZINCZINC000584904834
PDB chain6f83 Chain B Residue 201 [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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PDB6f83 Aromatic heterocycle galectin-1 interactions for selective single-digit nM affinity ligands
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S29 V31 H44 R48 E71 R73 D123 G124
Binding residue
(residue number reindexed from 1)		S29 V31 H44 R48 E71 R73 D123 G124
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:6f83, PDBe:6f83, PDBj:6f83
PDBsum6f83
PubMed
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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