Structure of PDB 3zxe Chain A Binding Site BS01

Receptor Information
>3zxe Chain A (length=132) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPR
LDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGD
AQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
Ligand information
Ligand IDPGZ
InChIInChI=1S/C22H28NO8PS/c1-14-8-10-16(11-9-14)21(26)23-18-19(25)17(12-24)30-22(33-2)20(18)31-32(27,28)29-13-15-6-4-3-5-7-15/h3-11,17-20,22,24-25H,12-13H2,1-2H3,(H,23,26)(H,27,28)/t17-,18+,19+,20-,22+/m1/s1
InChIKeyIDAWZVIHHBVHNS-QWPXSNKBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OP(=O)(O)OCc3ccccc3)SC)CO)O
CACTVS 3.385CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1O[P](O)(=O)OCc3ccccc3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(=O)NC2C(C(OC(C2OP(=O)(O)OCc3ccccc3)SC)CO)O
CACTVS 3.385CS[CH]1O[CH](CO)[CH](O)[CH](NC(=O)c2ccc(C)cc2)[CH]1O[P](O)(=O)OCc3ccccc3
ACDLabs 12.01O=P(OC2C(NC(=O)c1ccc(cc1)C)C(O)C(OC2SC)CO)(OCc3ccccc3)O
FormulaC22 H28 N O8 P S
NameMETHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY-3-{[(4-METHYLPHENYL)CARBONYL]AMINO}-1-THIO-BETA-D-GALACTOPYRANOSIDE
ChEMBLCHEMBL1162112
DrugBank
ZINCZINC000014976476
PDB chain3zxe Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zxe Inhibition Mechanism of Human Galectin-7 by a Novel Galactose-Benzylphosphate Inhibitor.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		H33 H49 R53 W69 E72
Binding residue
(residue number reindexed from 1)		H30 H46 R50 W66 E69
Annotation score1
Binding affinityMOAD: Kd=450uM
PDBbind-CN: -logKd/Ki=3.35,Kd=450uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0030246 carbohydrate binding
Biological Process
GO:0006915 apoptotic process
GO:0007157 heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3zxe, PDBe:3zxe, PDBj:3zxe
PDBsum3zxe
PubMed22059385
UniProtP47929|LEG7_HUMAN Galectin-7 (Gene Name=LGALS7)

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