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Receptor Information

>7p1m 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 ID

4IU

InChI

InChI=1S/C16H18N2O6/c1-18-11-6-9(16(21)22)2-3-10(11)17-14(18)8-24-12-4-5-23-13(7-19)15(12)20/h2-6,12-13,15,19-20H,7-8H2,1H3,(H,21,22)/t12-,13-,15-/m1/s1

InChIKey

QQZYRRIGHJNGGY-UMVBOHGHSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cn1c(CO[CH]2C=CO[CH](CO)[CH]2O)nc3ccc(cc13)C(O)=O
OpenEye OEToolkits 2.0.7	Cn1c2cc(ccc2nc1CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O
OpenEye OEToolkits 2.0.7	Cn1c2cc(ccc2nc1COC3C=COC(C3O)CO)C(=O)O
CACTVS 3.385	Cn1c(CO[C@@H]2C=CO[C@H](CO)[C@@H]2O)nc3ccc(cc13)C(O)=O

Formula

C16 H18 N2 O6

Name

2-[[(2R,3R,4R)-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2H-pyran-4-yl]oxymethyl]-3-methyl-benzimidazole-5-carboxylic acid

PDB chain

7p1m Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7p1m Structure-Guided Design of d-Galactal Derivatives with High Affinity and Selectivity for the Galectin-8 N-Terminal Domain.
Resolution	1.52 Å
Binding residue (original residue number in PDB)	R45 Q47 R59 H65 R69 W86 E89 Y141
Binding residue (residue number reindexed from 1)	R39 Q41 R53 H59 R63 W80 E83 Y135
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0030246	carbohydrate binding

PDB	RCSB:7p1m, PDBe:7p1m, PDBj:7p1m
PDBsum	7p1m
PubMed	34795863
UniProt	O00214\|LEG8_HUMAN Galectin-8 (Gene Name=LGALS8)

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Structure of PDB 7p1m Chain A Binding Site BS01