Structure of PDB 7p11 Chain A Binding Site BS01

Receptor Information
>7p11 Chain A (length=150) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSM
KPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIV
IMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSSD
Ligand information
Ligand ID5KM
InChIInChI=1S/C17H17NO6/c19-8-15-16(20)14(5-6-23-15)24-9-12-4-3-10-1-2-11(17(21)22)7-13(10)18-12/h1-7,14-16,19-20H,8-9H2,(H,21,22)/t14-,15-,16-/m1/s1
InChIKeyZGVBVJVFIXTFPT-BZUAXINKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1OC=C[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(n2)CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O
CACTVS 3.385OC[C@H]1OC=C[C@@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O
OpenEye OEToolkits 2.0.7c1cc(cc2c1ccc(n2)COC3C=COC(C3O)CO)C(=O)O
FormulaC17 H17 N O6
Name2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid
ChEMBLCHEMBL4860496
DrugBank
ZINC
PDB chain7p11 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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PDB7p11 Structure-Guided Design of d-Galactal Derivatives with High Affinity and Selectivity for the Galectin-8 N-Terminal Domain.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R45 Q47 R59 H65 R69 W86 E89 Y141 G142
Binding residue
(residue number reindexed from 1)		R39 Q41 R53 H59 R63 W80 E83 Y135 G136
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:7p11, PDBe:7p11, PDBj:7p11
PDBsum7p11
PubMed34795863
UniProtO00214|LEG8_HUMAN Galectin-8 (Gene Name=LGALS8)

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