Structure of PDB 8ojp Chain A Binding Site BS01

Receptor Information
>8ojp 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 IDVPZ
InChIInChI=1S/C17H15Cl2FN4O4S2/c18-8-3-7(4-9(19)12(8)20)30-17-15(27)13(14(26)11(6-25)28-17)24-5-10(22-23-24)16-21-1-2-29-16/h1-5,11,13-15,17,25-27H,6H2/t11-,13+,14+,15-,17-/m1/s1
InChIKeyQJQNWNOQNZZJCB-YNIRGQLTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1csc(n1)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)Sc4cc(c(c(c4)Cl)F)Cl)CO)O
OpenEye OEToolkits 2.0.7c1csc(n1)c2cn(nn2)C3C(C(OC(C3O)Sc4cc(c(c(c4)Cl)F)Cl)CO)O
CACTVS 3.385OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4sccn4
CACTVS 3.385OC[CH]1O[CH](Sc2cc(Cl)c(F)c(Cl)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4sccn4
FormulaC17 H15 Cl2 F N4 O4 S2
Name(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[3,5-bis(chloranyl)-4-fluoranyl-phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol
ChEMBL
DrugBank
ZINC
PDB chain8ojp 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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PDB8ojp Discovery of Selective and Orally Available Galectin-1 Inhibitors.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		V31 H44 R48 H52 N61 W68 E71 D123
Binding residue
(residue number reindexed from 1)		V30 H43 R47 H51 N60 W67 E70 D122
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:8ojp, PDBe:8ojp, PDBj:8ojp
PDBsum8ojp
PubMed38059452
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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