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 | Serine/threonine-protein kinase/endoribonuclease IRE1 | polymer | 448 | 51372.5 | 1 | UniProt (O75460) Pfam (PF00069) Pfam (PF06479) In PDB | Homo sapiens (human) | Endoplasmic reticulum-to-nucleus signaling 1,Inositol-requiring protein 1,hIRE1p,Ire1-alpha,IRE1a |
2 | A | 1,2-ETHANEDIOL | non-polymer | 62.1 | 8 | Chemie (EDO) | |||
3 | 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 | 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 |
Sequence viewer
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 |