Structure of PDB 7nml Chain B Binding Site BS01

Receptor Information
>7nml 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 IDI7B
InChIInChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)
InChIKeyIHJCXVZDYSXXFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N)N
ACDLabs 10.04O=S(=O)(c1cc(c(cc1Cl)N)S(=O)(=O)N)N
CACTVS 3.341Nc1cc(Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O
FormulaC6 H8 Cl N3 O4 S2
Name4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE
ChEMBLCHEMBL266240
DrugBank
ZINCZINC000001530783
PDB chain7nml Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nml Galectin-1 in complex with 4-Amino-6-chloro-1,3-benzenedisulfonamide
Resolution1.43 Å
Binding residue
(original residue number in PDB)		D92 Q93 A94
Binding residue
(residue number reindexed from 1)		D91 Q92 A93
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
View graph for
Cellular Component
External links
PDB RCSB:7nml, PDBe:7nml, PDBj:7nml
PDBsum7nml
PubMed
UniProtP09382|LEG1_HUMAN Galectin-1 (Gene Name=LGALS1)

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