6T2H

Furano[2,3-d]prymidine amides as Notum inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Palmitoleoyl-protein carboxylesterase NOTUM	polymer	383	43567.1	1	UniProt (Q6P988) Pfam (PF03283)	Homo sapiens (Human)	hNOTUM
2	B, C (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
3	D, E, F, G, H... (A)	SULFATE ION	non-polymer		96.1	7	Chemie (SO4)
4	K, L, M, N, O... (A)	1,2-ETHANEDIOL	non-polymer		62.1	13	Chemie (EDO)
5	X (A)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	1	Chemie (NAG)
6	Y (A)	2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid	non-polymer		278.8	1	Chemie (M9N)
7	Z (A)	water	water		18.0	109	Chemie (HOH)

Sequence modifications

A: 81 - 451 (UniProt: Q6P988)

PDB	External Database	Details
Glu 78	-	expression tag
Thr 79	-	expression tag
Gly 80	-	expression tag
Ser 330	Cys 330	engineered mutation
Gly 452	-	expression tag
Thr 453	-	expression tag
Lys 454	-	expression tag
His 455	-	expression tag
His 456	-	expression tag
His 457	-	expression tag
His 458	-	expression tag
His 459	-	expression tag
His 460	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	43567.1
Non-Polymers*	Number of molecules	24
	Total formula weight	2135.6
All*	Total formula weight	45702.7

*Water molecules are not included.