8UVL

Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Serine/threonine-protein kinase/endoribonuclease IRE1	polymer	448	51372.5	1	UniProt (O75460) Pfam (PF00069) Pfam (PF06479)	Homo sapiens (human)	Endoplasmic reticulum-to-nucleus signaling 1,Inositol-requiring protein 1,hIRE1p,Ire1-alpha,IRE1a
2	B, C, D, E, F... (A)	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
3	J (A)	1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide	non-polymer		588.6	1	Chemie (XOE)
4	K (A)	water	water		18.0	77	Chemie (HOH)

Sequence modifications

A: 547 - 977 (UniProt: O75460)

PDB	External Database	Details
Met 533	-	initiating methionine
His 534	-	expression tag
His 535	-	expression tag
His 536	-	expression tag
His 537	-	expression tag
His 538	-	expression tag
His 539	-	expression tag
Gly 540	-	expression tag
Glu 541	-	expression tag
Asn 542	-	expression tag
Leu 543	-	expression tag
Tyr 544	-	expression tag
Phe 545	-	expression tag
Gln 546	-	expression tag
Asn 688	Asp 688	conflict
Gly 978	-	expression tag
Asn 979	-	expression tag
Ser 980	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	51372.5
Non-Polymers*	Number of molecules	9
	Total formula weight	1085.1
All*	Total formula weight	52457.6

*Water molecules are not included.