Structure of PDB 4y24 Chain A Binding Site BS01

Receptor Information
>4y24 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 IDTD2
InChIInChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyYGIDGBAHDZEYMT-MQFIMZJJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2cn(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)c6cccc(c6)F)O)CO)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)c4cccc(F)c4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cccc(F)c6
ACDLabs 12.01C3(C(C(n1cc(nn1)c2cc(ccc2)F)C(O)C(CO)O3)O)SC4C(C(C(C(O4)CO)O)n6cc(c5cc(F)ccc5)nn6)O
CACTVS 3.385OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6cccc(F)c6
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
FormulaC28 H30 F2 N6 O8 S
Name3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
ChEMBLCHEMBL4297442
DrugBankDB12895
ZINCZINC000208938373
PDB chain4y24 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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PDB4y24 Dual thio-digalactoside-binding modes of human galectins as the structural basis for the design of potent and selective inhibitors.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		V31 H44 R48 D54 N61 W68 E71 R73 G124
Binding residue
(residue number reindexed from 1)		V30 H43 R47 D53 N60 W67 E70 R72 G123
Annotation score1
Binding affinityMOAD: Kd=0.22uM
PDBbind-CN: -logKd/Ki=6.66,Kd=0.22uM
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:4y24, PDBe:4y24, PDBj:4y24
PDBsum4y24
PubMed27416897
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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