Structure of PDB 4q1r Chain B Binding Site BS01

Receptor Information
>4q1r 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 ID2XU
InChIInChI=1S/C28H40N4O13/c1-3-7-41-27-21(29-14(2)35)23(39)25(20(12-34)44-27)45-28-24(40)26(22(38)19(11-33)43-28)42-13-16-9-32(31-30-16)10-18(37)15-5-4-6-17(36)8-15/h4-6,8-9,19-28,33-34,36,38-40H,3,7,10-13H2,1-2H3,(H,29,35)/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28+/m1/s1
InChIKeyABYAFHNJWAOAFG-ONVHQJCOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)CC(=O)c4cccc(c4)O)O)O)NC(=O)C
OpenEye OEToolkits 1.7.6CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)CC(=O)c4cccc(c4)O)O)O)NC(=O)C
CACTVS 3.385CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(CC(=O)c4cccc(O)c4)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
ACDLabs 12.01O=C(c1cccc(O)c1)Cn2nnc(c2)COC4C(O)C(OC(OC3C(OC(OCCC)C(NC(=O)C)C3O)CO)C4O)CO
CACTVS 3.385CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(CC(=O)c4cccc(O)c4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
FormulaC28 H40 N4 O13
Namepropyl 2-(acetylamino)-2-deoxy-4-O-[3-O-({1-[2-(3-hydroxyphenyl)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}methyl)-beta-D-galactopyranosyl]-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINCZINC000263620222
PDB chain4q1r 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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PDB4q1r Galectin-1 in Complex with Ligand AN027
Resolution1.47 Å
Binding residue
(original residue number in PDB)		H44 R48 H52 E71 R73 D123 G124 D125
Binding residue
(residue number reindexed from 1)		H43 R47 H51 E70 R72 D122 G123 D124
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:4q1r, PDBe:4q1r, PDBj:4q1r
PDBsum4q1r
PubMed
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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