Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T01003 | Target Info | |||
| Target Name | Endoplasmic reticulum to nucleus signaling 1 (ERN1) | ||||
| Synonyms | Serine/threonine-protein kinase/endoribonuclease IRE1; Ire1-alpha; IRE1a; IRE1; Inositol-requiring protein 1; hIRE1p; Endoplasmic reticulum-to-nucleus signaling 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ERN1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | L-serine-O-phosphate | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 | ||||
| InChIKey | BZQFBWGGLXLEPQ-REOHCLBHSA-N | ||||
| PubChem Compound ID | 68841 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6XDD Crystal structure of IRE1 in complex with G-3053 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
ETSVVIVGKI
569 SFCPKDVLGH579 GAEGTIVYRG589 MFDNRDVAVK599 RILPECFSFA609 DREVQLLRES 619 DEHPNVIRYF629 CTEKDRQFQY639 IAIELCAATL649 QEYVEQKDFA659 HLGLEPITLL 669 QQTTSGLAHL679 HSLNIVHRDL689 KPHNILISMP699 NAHGKIKAMI709 SDFGLCKKLA 719 VGRHFRRGVP732 GTEGWIAPEM742 LSEDCKENPT752 YTVDIFSAGC762 VFYYVISEGS 772 HPFGKSLQRQ782 ANILLGACSL792 DCLHPEKHED802 VIARELIEKM812 IAMDPQKRPS 822 AKHVLKHPFF832 WSLEKQLQFF842 QDVSDRIEKE852 SLDGPIVKQL862 ERGGRAVVKM 872 DWRENITVPL882 QTDLRKFRTY892 KGGSVRDLLR902 AMRNKKHHYR912 ELPAEVRETL 922 GSLPDDFVCY932 FTSRFPHLLA942 HTYRAMELCS952 HERLFQPYYF962 H |
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| PDB ID: 4YZC Crystal structure of pIRE1alpha in complex with staurosporine | ||||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [2] |
| PDB Sequence |
SVVIVGKISF
571 CPKDVLGHGA581 EGTIVYRGMF591 DNRDVAVKRI601 LPDREVQLLR617 ESDEHPNVIR 627 YFCTEKDRQF637 QYIAIELCAA647 TLQEYVEQEP665 ITLLQQTTSG675 LAHLHSLNIV 685 HRDLKPHNIL695 ISMPNAHGKI705 KAMISDFGLC715 KKLAVRHFRR728 GVPGTEGWIA 739 PEMLSCKENP751 TYTVDIFSAG761 CVFYYVISEG771 SHPFGKSLQR781 QANILLGACS 791 LDCLHPEKHE801 DVIARELIEK811 MIAMDPQKRP821 SAKHVLKHPF831 FWSLEKQLQF 841 FQDVSDRIEK851 ESLDGPIVKQ861 LERGGRAVVK871 MDWRENITVP881 LQTDLRKFRT 891 YKGGSVRDLL901 RAMRNKKHHY911 RELPAEVRET921 LGSLPDDFVC931 YFTSRFPHLL 941 AHTYRAMELC951 SHERLFQPYY961 FH
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1Alpha Inhibitory Activity. ACS Med Chem Lett. 2020 Oct 16;11(12):2389-2396. | ||||
| REF 2 | Long-Range Inhibitor-Induced Conformational Regulation of Human IRE1Alpha Endoribonuclease Activity. Mol Pharmacol. 2015 Dec;88(6):1011-23. | ||||
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