Structure of PDB 4y1x Chain B Binding Site BS01

Receptor Information
>4y1x 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 ID6S2
InChIInChI=1S/C9H17NO9S/c1-4(11)10-6-8(13)7(12)5(19-9(6)17-2)3-18-20(14,15)16/h5-9,12-13H,3H2,1-2H3,(H,10,11)(H,14,15,16)/t5-,6-,7-,8-,9-/m1/s1
InChIKeyYXCFEMRJLRBLKN-JGKVKWKGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)COS(=O)(=O)O)O)O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1OC)COS(=O)(=O)O)O)O
CACTVS 3.385CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1NC(C)=O
CACTVS 3.385CO[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
ACDLabs 12.01OC1C(OC(C(C1O)NC(C)=O)OC)COS(O)(=O)=O
FormulaC9 H17 N O9 S
Namemethyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranoside;
methyl 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranoside;
methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucoside;
methyl 2-acetamido-2-deoxy-6-O-sulfo-D-glucoside;
methyl 2-acetamido-2-deoxy-6-O-sulfo-glucoside
ChEMBL
DrugBank
ZINCZINC000199339459
PDB chain4y1x Chain D Residue 1 [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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PDB4y1x Structural basis of human galectin-1 inhibition with Ki values in the micro- to nanomolar range
Resolution2.45 Å
Binding residue
(original residue number in PDB)		R48 E71 R73
Binding residue
(residue number reindexed from 1)		R47 E70 R72
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:4y1x, PDBe:4y1x, PDBj:4y1x
PDBsum4y1x
PubMed
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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