7DF5

Human Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Galectin-3	polymer	165	18565.2	1	UniProt (P17931) Pfam (PF00337)	Homo sapiens (Human)	Gal-3,35 kDa lectin,Carbohydrate-binding protein 35,CBP 35,Galactose-specific lectin 3,Galactoside-binding protein,GALBP,IgE-binding protein,L-31,Laminin-binding protein,Lectin L-29,Mac-2 antigen
2	B (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
3	C, D, E, F (A)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
4	G (A)	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol	non-polymer		636.6	1	Chemie (H5O)
5	H (A)	water	water		18.0	191	Chemie (HOH)

Sequence modifications

A: 108 - 250 (UniProt: P17931)

PDB	External Database	Details
Met 86	-	expression tag
Gly 87	-	expression tag
Ser 88	-	expression tag
Ser 89	-	expression tag
His 90	-	expression tag
His 91	-	expression tag
His 92	-	expression tag
His 93	-	expression tag
His 94	-	expression tag
His 95	-	expression tag
Ser 96	-	expression tag
Ser 97	-	expression tag
Gly 98	-	expression tag
Glu 99	-	expression tag
Thr 100	-	expression tag
Val 101	-	expression tag
Arg 102	-	expression tag
Phe 103	-	expression tag
Gln 104	-	expression tag
Gly 105	-	expression tag
His 106	-	expression tag
Met 107	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	18565.2
Non-Polymers*	Number of molecules	6
	Total formula weight	802.7
All*	Total formula weight	19367.9

*Water molecules are not included.