4RE9

Crystal structure of human insulin degrading enzyme (IDE) in complex with compound 71290

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Insulin-degrading enzyme	polymer	990	114561.6	2	UniProt (P14735) Pfam (PF00675) Pfam (PF05193) Pfam (PF16187) In PDB	Homo sapiens (human)	Abeta-degrading protease, Insulin protease, Insulinase, Insulysin
2	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	A, B	4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-5-yl}methyl)benzamide	non-polymer		447.5	2	Chemie (3M9)
4	A, B	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	2	Chemie (EPE)
5	A, B	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	10	Chemie (PEG)
6	A, B	PENTAETHYLENE GLYCOL	non-polymer		238.3	2	Chemie (1PE)
7	B	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
8		water	water		18.0	93	Chemie (HOH)

Sequence modifications

A, B: 42 - 1019 (UniProt: P14735)

PDB	External Database	Details
Met 30	-	expression tag
His 31	-	expression tag
His 32	-	expression tag
His 33	-	expression tag
His 34	-	expression tag
His 35	-	expression tag
His 36	-	expression tag
Ala 37	-	expression tag
Ala 38	-	expression tag
Gly 39	-	expression tag
Ile 40	-	expression tag
Pro 41	-	expression tag
Leu 110	Cys 110	engineered mutation
Ser 171	Cys 171	engineered mutation
Ala 178	Cys 178	engineered mutation
Val 257	Cys 257	engineered mutation
Leu 414	Cys 414	engineered mutation
Asn 573	Cys 573	engineered mutation
Ser 590	Cys 590	engineered mutation
Ser 789	Cys 789	engineered mutation
Ala 812	Cys 812	engineered mutation
Ala 819	Cys 819	engineered mutation
Ser 904	Cys 904	engineered mutation
Asn 966	Cys 966	engineered mutation
Ala 974	Cys 974	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	229123.1
Non-Polymers*	Number of molecules	19
	Total formula weight	3102.2
All*	Total formula weight	232225.3

*Water molecules are not included.