Structure of PDB 4q2f Chain B Binding Site BS01

Receptor Information
>4q2f 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 ID2XW
InChIInChI=1S/C22H34N8O11/c1-3-4-37-19-13(24-9(2)33)15(35)17(12(7-32)40-19)41-20-16(36)18(14(34)11(6-31)39-20)38-8-10-5-30(29-26-10)22-25-21(23)27-28-22/h3,5,11-20,31-32,34-36H,1,4,6-8H2,2H3,(H,24,33)(H3,23,25,27,28)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1
InChIKeyWCBZMORIGCDSQZ-MRHFAZSRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)c4nc([nH]n4)N)O)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(nn3)c4n[nH]c(N)n4)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C
ACDLabs 12.01O=C(NC4C(O)C(OC3OC(C(O)C(OCc2nnn(c1nc(N)nn1)c2)C3O)CO)C(OC4OC/C=C)CO)C
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(nn3)c4n[nH]c(N)n4)[CH]2O)[CH](CO)O[CH]1OCC=C
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1OCC=C)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)c4nc([nH]n4)N)O)O
FormulaC22 H34 N8 O11
Nameprop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINCZINC000263621165
PDB chain4q2f Chain B Residue 202 [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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PDB4q2f Galectin-1 in Complex with Ligand AN020
Resolution1.4 Å
Binding residue
(original residue number in PDB)		S29 F30 V31 H44 R48 E71 R73 D123 G124
Binding residue
(residue number reindexed from 1)		S28 F29 V30 H43 R47 E70 R72 D122 G123
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:4q2f, PDBe:4q2f, PDBj:4q2f
PDBsum4q2f
PubMed
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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