4U6R

Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide 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)	Serine/threonine-protein kinase/endoribonuclease IRE1	polymer	455	52374.6	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 (A)	N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide	non-polymer		615.1	1	Chemie (3E4)
3	C, D, E, F, G (A)	SULFATE ION	non-polymer		96.1	5	Chemie (SO4)
4	H (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	I (A)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	1	Chemie (EPE)
6	J (A)	water	water		18.0	82	Chemie (HOH)

Sequence modifications

A: 547 - 977 (UniProt: O75460)

PDB	External Database	Details
Met 523	-	initiating methionine
Gly 524	-	expression tag
His 525	-	expression tag
Asn 526	-	expression tag
His 527	-	expression tag
Arg 528	-	expression tag
His 529	-	expression tag
Lys 530	-	expression tag
His 531	-	expression tag
His 532	-	expression tag
His 533	-	expression tag
His 534	-	expression tag
His 535	-	expression tag
His 536	-	expression tag
His 537	-	expression tag
His 538	-	expression tag
Glu 539	-	expression tag
Asn 540	-	expression tag
Leu 541	-	expression tag
Tyr 542	-	expression tag
Phe 543	-	expression tag
Gln 544	-	expression tag
Gly 545	-	expression tag
Pro 546	-	expression tag
Thr 924	Ser 924	see remark 999

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	52374.6
Non-Polymers*	Number of molecules	8
	Total formula weight	1395.8
All*	Total formula weight	53770.5

*Water molecules are not included.