Structure of PDB 4q1p Chain A Binding Site BS01

Receptor Information
>4q1p Chain A (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 ID2XT
InChIInChI=1S/C27H40N4O11/c1-3-9-38-26-20(28-15(2)34)22(36)24(19(13-33)41-26)42-27-23(37)25(21(35)18(12-32)40-27)39-14-17-11-31(30-29-17)10-16-7-5-4-6-8-16/h4-8,11,18-27,32-33,35-37H,3,9-10,12-14H2,1-2H3,(H,28,34)/t18-,19-,20-,21+,22-,23-,24-,25+,26-,27+/m1/s1
InChIKeyGGSLGSZWTJXVOE-UNBRQLBDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4ccccc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
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)Cc4ccccc4)O)O)NC(=O)C
OpenEye OEToolkits 1.7.6CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)Cc4ccccc4)O)O)NC(=O)C
CACTVS 3.385CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3cn(Cc4ccccc4)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O
ACDLabs 12.01O=C(NC4C(O)C(OC3OC(C(O)C(OCc1nnn(c1)Cc2ccccc2)C3O)CO)C(OC4OCCC)CO)C
FormulaC27 H40 N4 O11
Namepropyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINCZINC000263620461
PDB chain4q1p Chain A 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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PDB4q1p Galectin-1 in Complex with Ligand NB169
Resolution1.46 Å
Binding residue
(original residue number in PDB)		V31 H44 R48 N61 E71 R73 G124
Binding residue
(residue number reindexed from 1)		V30 H43 R47 N60 E70 R72 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
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Cellular Component
External links
PDB RCSB:4q1p, PDBe:4q1p, PDBj:4q1p
PDBsum4q1p
PubMed
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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