6YSK

1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Palmitoleoyl-protein carboxylesterase NOTUM	polymer	383	43567.1	1	UniProt (Q6P988) Pfam (PF03283) In PDB	Homo sapiens (Human)	hNOTUM
2	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	1	Chemie (NAG)
3	A	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
4	A	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
6	A	(3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid	non-polymer		293.7	1	Chemie (PJK)
7		water	water		18.0	123	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	15
	Total formula weight	1473.8
All*	Total formula weight	45041.0

*Water molecules are not included.